N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-(trifluoromethyl)benzamide

• ChemBase编号: 675617
• 分子式: C30H25F3N2O5
• 平均质量: 550.5251096
• 单一同位素质量: 550.17155657
• SMILES: c1(nc2c(cc1CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc3OCOc3cc2cc1CN(C(=O)c1ccc(cc1)C(F)(F)F)C1CC1)OC
• InChI: InChI=1S/C30H25F3N2O5/c1-37-22-9-10-25(38-2)23(13-22)28-19(11-18-12-26-27(40-16-39-26)14-24(18)34-28)15-35(21-7-8-21)29(36)17-3-5-20(6-4-17)30(31,32)33/h3-6,9-14,21H,7-8,15-16H2,1-2H3
• InChIKey: IMCCHBXAUCRDIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.8360987
• LogD (pH = 7.4): 5.8377247
• Log P: 5.8377457
• 摩尔折射率: 140.1061 cm^3
• 极化性: 55.387268 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.49
• LOG S: -5.35
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5