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

• ChemBase编号: 718569
• 分子式: C29H30N2O4S
• 平均质量: 502.6245
• 单一同位素质量: 502.19262845
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)C2CC2)cc2c1cc(c(c2OC)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1ccc(s1)C)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C29H30N2O4S/c1-17-8-6-7-9-21(17)26-19(16-31(20-11-12-20)29(32)25-13-10-18(2)36-25)14-22-23(30-26)15-24(33-3)28(35-5)27(22)34-4/h6-10,13-15,20H,11-12,16H2,1-5H3
• InChIKey: FILRMXZNEOLFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.1972237
• LogD (pH = 7.4): 6.250432
• Log P: 6.251156
• 摩尔折射率: 141.8161 cm^3
• 极化性: 56.70555 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.45
• LOG S: -5.29
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5