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

• ChemBase编号: 733932
• 分子式: C28H26N2O5S
• 平均质量: 502.58144
• 单一同位素质量: 502.15624294
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC)C1CC1)c1c(ccs1)C
• Canonical SMILES: COc1ccc(cc1c1nc2cc3OCOc3cc2cc1CN(C(=O)c1sccc1C)C1CC1)OC
• InChI: InChI=1S/C28H26N2O5S/c1-16-8-9-36-27(16)28(31)30(19-4-5-19)14-18-10-17-11-24-25(35-15-34-24)13-22(17)29-26(18)21-12-20(32-2)6-7-23(21)33-3/h6-13,19H,4-5,14-15H2,1-3H3
• InChIKey: DRPYITFQLPFPCZ-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 4.75
• LOG S: -4.35
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 136.0635 cm^3
• 极化性: 54.870743 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.384553
• LogD (pH = 7.4): 5.386179
• Log P: 5.3862