N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 783035
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c1(c(CN(C(=O)c2sccc2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C23H27N3O2S/c1-17-7-8-20-18(14-17)15-19(22(24-20)25-9-3-4-10-25)16-26(11-12-28-2)23(27)21-6-5-13-29-21/h5-8,13-15H,3-4,9-12,16H2,1-2H3
• InChIKey: WJVBIJVTECITGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2722597
• LogD (pH = 7.4): 4.633601
• Log P: 4.640992
• 摩尔折射率: 118.7214 cm^3
• 极化性: 45.623547 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -5.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6