N-cyclopropyl-2-(thiophen-3-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 372022
• 分子式: C29H30N2O4S
• 平均质量: 502.6245
• 单一同位素质量: 502.19262845
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CN(C(=O)Cc1cscc1)C1CC1)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)Cc1cscc1)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C29H30N2O4S/c1-18-7-5-6-8-22(18)27-20(16-31(21-9-10-21)26(32)13-19-11-12-36-17-19)14-23-24(30-27)15-25(33-2)29(35-4)28(23)34-3/h5-8,11-12,14-15,17,21H,9-10,13,16H2,1-4H3
• InChIKey: RWRUNJAOYAZTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(thiophen-3-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-(thiophen-3-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}acetamide
• 别名: N-cyclopropyl-2-(3-thienyl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.399082
• LogD (pH = 7.4): 5.452297
• Log P: 5.453021
• 摩尔折射率: 141.0271 cm^3
• 极化性: 56.98816 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.94
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6