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132463-02-6

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Basic Information
CAS No.: 132463-02-6
Name: Diethyl N-[5-[N-[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]-N-methylamino]-2-thenoyl]-L-glutamate
Article Data: 6
Molecular Structure:
Molecular Structure of 132463-02-6 (Diethyl N-[5-[N-[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]-N-methylamino]-2-thenoyl]-L-glutamate)
Formula: C25H30N4O6S
Molecular Weight: 514.602
Synonyms: L-Glutamicacid, N-[[5-[[(1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-,diethyl ester (9CI);
Density: 1.32
PSA: 158.93000
LogP: 3.32510
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Specification

The Diethyl N-[5-[N-[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]-N-methylamino]-2-thenoyl]-L-glutamate, with the cas registry number 132463-02-6, has the systematic name of L-glutamic acid, N-[[5-[[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-, diethyl ester. And the molecular formula of the chemical is C25H30N4O6S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 1.18; (5)ACD/BCF (pH 5.5): 4.65; (6)ACD/BCF (pH 7.4): 4.65; (7)ACD/KOC (pH 5.5): 104.43; (8)ACD/KOC (pH 7.4): 104.62; (9)#H bond acceptors: 10; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 154.64 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 136.49 cm3; (15)Molar Volume: 387 cm3; (16)Polarizability: 54.11×10-24cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.32 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)c1ccc(s1)N(C)Cc2ccc3c(c2)c(=O)[nH]c(n3)C
(2)InChI: InChI=1/C25H30N4O6S/c1-5-34-22(30)12-9-19(25(33)35-6-2)28-24(32)20-10-11-21(36-20)29(4)14-16-7-8-18-17(13-16)23(31)27-15(3)26-18/h7-8,10-11,13,19H,5-6,9,12,14H2,1-4H3,(H,28,32)(H,26,27,31)/t19-/m0/s1
(3)InChIKey: MMEWNGFFTNKUFD-IBGZPJMEBD