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

• ChemBase编号: 607437
• 分子式: C30H38N4O4
• 平均质量: 518.64712
• 单一同位素质量: 518.28930572
• SMILES: c1(c(CN(C(=O)CCc2ccc(cc2)C)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)CCc1ccc(cc1)C)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H38N4O4/c1-22-5-7-24(8-6-22)9-12-29(36)34(17-18-37-3)21-26-19-25-10-11-27(38-4)20-28(25)31-30(26)33-15-13-32(14-16-33)23(2)35/h5-8,10-11,19-20H,9,12-18,21H2,1-4H3
• InChIKey: CHRGIAPROZQGBF-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)-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.171135
• LogD (pH = 7.4): 3.6516764
• Log P: 3.66339
• 摩尔折射率: 149.7274 cm^3
• 极化性: 58.267826 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.68
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8