N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-phenylbenzamide

• ChemBase编号: 515997
• 分子式: C33H36N4O4
• 平均质量: 552.66334
• 单一同位素质量: 552.27365565
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)c2ccccc2)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)c1ccccc1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C33H36N4O4/c1-24(38)35-15-17-36(18-16-35)32-29(21-28-13-14-30(41-3)22-31(28)34-32)23-37(19-20-40-2)33(39)27-11-9-26(10-12-27)25-7-5-4-6-8-25/h4-14,21-22H,15-20,23H2,1-3H3
• InChIKey: DTRCXXFITVTZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-phenylbenzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-4-phenylbenzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-4-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8802562
• LogD (pH = 7.4): 4.3607483
• Log P: 4.37246
• 摩尔折射率: 161.17 cm^3
• 极化性: 63.57356 Å^3
• 极化表面积: 75.21 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: 0
• Log P: 3.95
• LOG S: -5.38
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7