N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 577157
• 分子式: C27H27ClN2O2S
• 平均质量: 479.03348
• 单一同位素质量: 478.14817679
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)CCCOC)cc2c1cc(cc2)C)c1cc(Cl)ccc1
• Canonical SMILES: COCCCN(C(=O)Cc1cscc1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C27H27ClN2O2S/c1-19-7-8-21-15-23(27(29-25(21)13-19)22-5-3-6-24(28)16-22)17-30(10-4-11-32-2)26(31)14-20-9-12-33-18-20/h3,5-9,12-13,15-16,18H,4,10-11,14,17H2,1-2H3
• InChIKey: QNBGLBQNECGKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0758886
• LogD (pH = 7.4): 6.077479
• Log P: 6.0774994
• 摩尔折射率: 135.14 cm^3
• 极化性: 54.569267 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.7
• LOG S: -6.67
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8