N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 547225
• 分子式: C31H38N4O6
• 平均质量: 562.65662
• 单一同位素质量: 562.27913496
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccccc1OC)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C31H38N4O6/c1-21(36)33-13-15-34(16-14-33)30-22(18-25-27(39-3)11-12-28(40-4)29(25)32-30)19-35(20-23-8-7-17-41-23)31(37)24-9-5-6-10-26(24)38-2/h5-6,9-12,18,23H,7-8,13-17,19-20H2,1-4H3
• InChIKey: LUIIQCYMZNIFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-2-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.8529422
• LogD (pH = 7.4): 2.8751655
• Log P: 2.8754566
• 摩尔折射率: 156.1714 cm^3
• 极化性: 60.607777 Å^3
• 极化表面积: 93.67 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: 7
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.16
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 6