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

• ChemBase ID: 520933
• Molecular Formular: C25H24ClN3O2S
• Molecular Mass: 465.99496
• Monoisotopic Mass: 465.1277757
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C25H24ClN3O2S/c1-16-5-4-6-19(11-16)24-20(12-18-7-8-21(26)13-22(18)28-24)14-29(9-10-31-3)25(30)23-15-32-17(2)27-23/h4-8,11-13,15H,9-10,14H2,1-3H3
• InChIKey: KKJNDBMXNDIRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4239783
• LogD (pH = 7.4): 5.4246316
• Log P: 5.42464
• Molar Refractivity: 128.3945 cm^3
• Polarizability: 51.548607 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.13
• LOG S: -5.5
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6