N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 416197
• 分子式: C30H29ClN2O6
• 平均质量: 549.01406
• 单一同位素质量: 548.17141434
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)Cc1cc(OC)ccc1OC)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C30H29ClN2O6/c1-35-10-9-33(29(34)15-21-13-24(36-2)7-8-26(21)37-3)17-22-11-20-14-27-28(39-18-38-27)16-25(20)32-30(22)19-5-4-6-23(31)12-19/h4-8,11-14,16H,9-10,15,17-18H2,1-3H3
• InChIKey: WHNFHQQZIUVUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.0300417
• LogD (pH = 7.4): 5.031548
• Log P: 5.031567
• 摩尔折射率: 146.8209 cm^3
• 极化性: 59.782276 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.44
• LOG S: -5.31
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 7