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

• ChemBase编号: 612066
• 分子式: C26H38N4O4
• 平均质量: 470.60432
• 单一同位素质量: 470.28930572
• SMILES: c1(c(CN(C(=O)C(CC)CC)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)C(CC)CC)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C26H38N4O4/c1-6-20(7-2)26(32)30(14-15-33-4)18-22-16-21-8-9-23(34-5)17-24(21)27-25(22)29-12-10-28(11-13-29)19(3)31/h8-9,16-17,20H,6-7,10-15,18H2,1-5H3
• InChIKey: UIZCFPJGKMBHBR-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}-2-ethyl-N-(2-methoxyethyl)butanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.511465
• LogD (pH = 7.4): 2.992006
• Log P: 3.0037196
• 摩尔折射率: 133.7667 cm^3
• 极化性: 52.431053 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.25
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6