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

• ChemBase编号: 508943
• 分子式: C31H36N4O7
• 平均质量: 576.64014
• 单一同位素质量: 576.25839951
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CN(C(=O)c1cc2c(OCO2)cc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc3c(c1)OCO3)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C31H36N4O7/c1-20(36)33-10-12-34(13-11-33)30-22(15-24-25(38-2)8-9-27(39-3)29(24)32-30)17-35(18-23-5-4-14-40-23)31(37)21-6-7-26-28(16-21)42-19-41-26/h6-9,15-16,23H,4-5,10-14,17-19H2,1-3H3
• InChIKey: WXTGWVMSLLCBAJ-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}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.6338468
• LogD (pH = 7.4): 2.6560702
• Log P: 2.6563613
• 摩尔折射率: 155.4751 cm^3
• 极化性: 60.571976 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.77
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6