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

• ChemBase编号: 672905
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C(CC)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2c(OC)ccc(c2nc1N(C)C)OC)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C28H35N3O5/c1-7-19(8-2)28(32)31(15-18-9-10-23-25(13-18)36-17-35-23)16-20-14-21-22(33-5)11-12-24(34-6)26(21)29-27(20)30(3)4/h9-14,19H,7-8,15-17H2,1-6H3
• InChIKey: TYFYHSXJTYTDDX-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}-2-ethylbutanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2-ethylbutanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-2-ethylbutanamide

理论计算性质

JChem

• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.139024
• LogD (pH = 7.4): 5.166356
• Log P: 5.1667166
• 摩尔折射率: 139.2446 cm^3
• 极化性: 54.78991 Å^3

Provided by Chembridge

• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 5.57
• LOG S: -3.88