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

• ChemBase编号: 521034
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cc2c(OCO2)cc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccc3c(c1)OCO3)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H31N3O6/c1-29(2)26-18(12-20-21(32-3)9-10-23(33-4)25(20)28-26)14-30(15-19-6-5-11-34-19)27(31)17-7-8-22-24(13-17)36-16-35-22/h7-10,12-13,19H,5-6,11,14-16H2,1-4H3
• InChIKey: TVSVQSWPXPFSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.5546548
• LogD (pH = 7.4): 3.5819871
• Log P: 3.5823474
• 摩尔折射率: 135.1538 cm^3
• 极化性: 52.706043 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.29
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 5