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90326-85-5

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Basic Information
CAS No.: 90326-85-5
Name: Nesapidil
Molecular Structure:
Molecular Structure of 90326-85-5 (Nesapidil)
Formula: C23H28N4O4
Molecular Weight: 424.49
Synonyms: Nesapidil;( -)-1-(4-(o-Methoxyphenyl)-1-piperazinyl-3-(m-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy)-2-propanol;
Density: 1.22 g/cm3
Boiling Point: 638.9 °C at 760 mmHg
Flash Point: 340.2 °C
PSA: 84.09000
LogP: 2.61840
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Specification

The IUPAC name of Nesapidil is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propan-2-ol. With the CAS registry number 90326-85-5, it is also named as (-)-1-(4-(o-Methoxyphenyl)-1-piperazinyl-3-(m-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy)-2-propanol. The product's molecular formula is C23H28N4O4 and its molecular weight is 424.49. 

The other characteristics of Nesapidil can be summarized as: (1)XLogP3-AA: 2.8; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 8; (4)Rotatable Bond Count: 8; (5)Exact Mass: 424.211055; (6)MonoIsotopic Mass: 424.211055; (7)Heavy Atom Count: 31; (8)Complexity: 534; (9)Freely Rotating Bonds: 9; (10)Polar Surface Area: 73.09 Å2; (11)Index of Refraction: 1.583; (12)Molar Refractivity: 116.3 cm3; (13)Molar Volume: 347.9 cm3; (14)Polarizability: 46.1×10-24cm3; (15)Surface Tension: 51.4 dyne/cm; (16)Density: 1.22 g/cm3; (17)Flash Point: 340.2 °C; (18)Enthalpy of Vaporization: 99.16 kJ/mol; (19)Boiling Point: 638.9 °C at 760 mmHg; (20)Vapour Pressure: 3.38E-17 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:n1nc(oc1c4cc(OCC(O)CN3CCN(c2ccccc2OC)CC3)ccc4)C
(2)InChI:InChI=1/C23H28N4O4/c1-17-24-25-23(31-17)18-6-5-7-20(14-18)30-16-19(28)15-26-10-12-27(13-11-26)21-8-3-4-9-22(21)29-2/h3-9,14,19,28H,10-13,15-16H2,1-2H3
(3)InChIKey:FYKZHAJQLBLBJO-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C23H28N4O4/c1-17-24-25-23(31-17)18-6-5-7-20(14-18)30-16-19(28)15-26-10-12-27(13-11-26)21-8-3-4-9-22(21)29-2/h3-9,14,19,28H,10-13,15-16H2,1-2H3
(5)Std. InChIKey:FYKZHAJQLBLBJO-UHFFFAOYSA-N