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

• ChemBase编号: 557695
• 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)Cc2cscc2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C24H29N3O2S/c1-18-5-6-22-20(13-18)15-21(24(25-22)26-8-3-4-9-26)16-27(10-11-29-2)23(28)14-19-7-12-30-17-19/h5-7,12-13,15,17H,3-4,8-11,14,16H2,1-2H3
• InChIKey: ZXMQXJKBUOBXHR-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}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1199417
• LogD (pH = 7.4): 4.4813256
• Log P: 4.488718
• 摩尔折射率: 122.9887 cm^3
• 极化性: 47.665764 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.46
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7