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

• ChemBase编号: 405627
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cocc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1ccoc1)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C27H27N3O6/c1-29(2)26-19(12-20-21(32-3)7-8-23(33-4)25(20)28-26)14-30(27(31)18-9-10-34-15-18)13-17-5-6-22-24(11-17)36-16-35-22/h5-12,15H,13-14,16H2,1-4H3
• InChIKey: NZFDRNUMKPRQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.000789
• LogD (pH = 7.4): 4.0281167
• Log P: 4.028477
• 摩尔折射率: 134.0251 cm^3
• 极化性: 51.83669 Å^3
• 极化表面积: 86.5 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: 4.26
• LOG S: -3.83
• 极化表面积: 86.5 Å^2
• 可自由旋转的化学键: 5