N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 617341
• Molecular Formular: C29H29ClN4O2S
• Molecular Mass: 533.08416
• Monoisotopic Mass: 532.16997487
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1cc(ccc1)C)CCCN1C(=O)CCC1
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1csc(n1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C29H29ClN4O2S/c1-19-6-3-7-22(14-19)28-23(15-21-9-10-24(30)16-25(21)32-28)17-34(29(36)26-18-37-20(2)31-26)13-5-12-33-11-4-8-27(33)35/h3,6-7,9-10,14-16,18H,4-5,8,11-13,17H2,1-2H3
• InChIKey: BQZXCOLTDKOJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.003455
• LogD (pH = 7.4): 5.004109
• Log P: 5.004117
• Molar Refractivity: 147.402 cm^3
• Polarizability: 58.70008 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.17
• LOG S: -5.15
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 8