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367909-45-3

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Basic Information
CAS No.: 367909-45-3
Name: Benzenebutanoicacid,a-[[(3S)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl]amino]-,ethylester,(aS)-
Article Data: 3
Molecular Structure:
Molecular Structure of 367909-45-3 (Benzenebutanoicacid,a-[[(3S)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl]amino]-,ethylester,(aS)-)
Formula: C22H26N2O3
Molecular Weight: 366.46
Synonyms: Benzenebutanoicacid,A-[[(3S)-2,3,4,5-Tetrahydro-2-Oxo-1H-1-Benzazepin-3-Yl]Amino]-,Ethylester,(As)-
Density: 1.18 g/cm3
Melting Point: 110-111 °C
Boiling Point: 573.635 °C at 760 mmHg
Flash Point: 300.724 °C
PSA: 67.43000
LogP: 3.62290
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Specification

The (alphaS)-alpha-[[(3S)-2,3,4,5-Tetrahydro-2-oxo-1H-1-benzazepin-3-yl]amino]benzenebutanoic acid ethyl ester is an organic compound with the formula C22H26N2O3. The systematic name of this chemical is ethyl (2S)-2-{[(3S)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoate. With the CAS registry number 367909-45-3, it is also named as Benzenebutanoicacid,α-[[(3S)-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepin-3-yl]amino]-,ethylester,(αS)-.

The other characteristics of (alphaS)-alpha-[[(3S)-2,3,4,5-Tetrahydro-2-oxo-1H-1-benzazepin-3-yl]amino]benzenebutanoic acid ethyl ester can be summarized as: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 309; (6)ACD/BCF (pH 7.4): 333; (7)ACD/KOC (pH 5.5): 2064; (8)ACD/KOC (pH 7.4): 2222; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 104.953 cm3; (15)Molar Volume: 310.6 cm3; (16)Polarizability: 41.607×10-24 cm3; (17)Surface Tension: 50.993 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 300.724 °C; (20)Enthalpy of Vaporization: 85.962 kJ/mol; (21)Boiling Point: 573.635 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OCC)[C@@H](N[C@@H]2C(=O)Nc1ccccc1CC2)CCc3ccccc3
2. InChI:InChI=1/C22H26N2O3/c1-2-27-22(26)20(14-12-16-8-4-3-5-9-16)23-19-15-13-17-10-6-7-11-18(17)24-21(19)25/h3-11,19-20,23H,2,12-15H2,1H3,(H,24,25)/t19-,20-/m0/s1
3. InChIKey:AGSGQWMQZLSVCI-PMACEKPBBG
4. Std. InChI:InChI=1S/C22H26N2O3/c1-2-27-22(26)20(14-12-16-8-4-3-5-9-16)23-19-15-13-17-10-6-7-11-18(17)24-21(19)25/h3-11,19-20,23H,2,12-15H2,1H3,(H,24,25)/t19-,20-/m0/s1
5. Std. InChIKey:AGSGQWMQZLSVCI-PMACEKPBSA-N