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

• ChemBase编号: 341266
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)c1sccc1C)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C24H29N3O2S/c1-17-6-7-21-19(14-17)15-20(23(25-21)26-9-4-5-10-26)16-27(11-12-29-3)24(28)22-18(2)8-13-30-22/h6-8,13-15H,4-5,9-12,16H2,1-3H3
• InChIKey: KEEMUAAYJPWROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-3-methyl-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): 4.7856812
• LogD (pH = 7.4): 5.1470227
• Log P: 5.1544137
• 摩尔折射率: 123.7626 cm^3
• 极化性: 47.38165 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.36
• LOG S: -5.26
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6