4-acetamido-N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}benzamide

• ChemBase编号: 736228
• 分子式: C32H33FN4O4
• 平均质量: 556.6272232
• 单一同位素质量: 556.24858378
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)CCc2ccc(F)cc2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)NC(=O)C)CCc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C32H33FN4O4/c1-22(38)34-28-10-5-24(6-11-28)32(39)37(14-13-23-3-8-27(33)9-4-23)21-26-19-25-7-12-29(40-2)20-30(25)35-31(26)36-15-17-41-18-16-36/h3-12,19-20H,13-18,21H2,1-2H3,(H,34,38)
• InChIKey: OGGZCOFBPPXIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}benzamide
• IUPAC传统名: 4-acetamido-N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}benzamide
• 别名: 4-(acetylamino)-N-[2-(4-fluorophenyl)ethyl]-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.755526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.394173
• LogD (pH = 7.4): 4.862054
• Log P: 4.8732424
• 摩尔折射率: 158.1905 cm^3
• 极化性: 59.99022 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 5.47
• LOG S: -7.73
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8