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

• ChemBase编号: 849714
• 分子式: C28H26N2O5S
• 平均质量: 502.58144
• 单一同位素质量: 502.15624294
• SMILES: c1(nc2c(cc1CN(C(=O)c1sc(cc1)C)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc3OCOc3cc2cc1CN(C(=O)c1ccc(s1)C)C1CC1)OC
• InChI: InChI=1S/C28H26N2O5S/c1-16-4-9-26(36-16)28(31)30(19-5-6-19)14-18-10-17-11-24-25(35-15-34-24)13-22(17)29-27(18)21-12-20(32-2)7-8-23(21)33-3/h4,7-13,19H,5-6,14-15H2,1-3H3
• InChIKey: QEYUXAFWORZHQE-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}-5-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}-5-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.5169926
• LogD (pH = 7.4): 5.5186186
• Log P: 5.5186396
• 摩尔折射率: 136.0786 cm^3
• 极化性: 54.874508 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.32
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5