N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase编号: 823079
• 分子式: C30H30ClN3O5
• 平均质量: 548.0293
• 单一同位素质量: 547.18739876
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)Cc1c(ccc(c1)OC)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1N(C)C)Cl)Cc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C30H30ClN3O5/c1-33(2)30-22(12-20-6-7-23(31)15-25(20)32-30)17-34(16-19-5-9-27-28(11-19)39-18-38-27)29(35)14-21-13-24(36-3)8-10-26(21)37-4/h5-13,15H,14,16-18H2,1-4H3
• InChIKey: PYEKZJXBQYMTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}-2-(2,5-dimethoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.411003
• LogD (pH = 7.4): 5.4716096
• Log P: 5.4724417
• 摩尔折射率: 150.3679 cm^3
• 极化性: 58.874817 Å^3
• 极化表面积: 73.36 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: 6
• 质子供体: 0
• Log P: 5.44
• LOG S: -5.22
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6