N-cyclopentyl-N'-[(8-methoxyquinolin-5-yl)methyl]-N'-methylbutanediamide

• ChemBase编号: 717376
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c2c(nccc2)c(cc1)OC)CN(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H27N3O3/c1-24(20(26)12-11-19(25)23-16-6-3-4-7-16)14-15-9-10-18(27-2)21-17(15)8-5-13-22-21/h5,8-10,13,16H,3-4,6-7,11-12,14H2,1-2H3,(H,23,25)
• InChIKey: TVBFBRFWNJRYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(8-methoxyquinolin-5-yl)methyl]-N'-methylbutanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(8-methoxyquinolin-5-yl)methyl]-N'-methylsuccinamide
• 别名: N'-cyclopentyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.571725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7373829
• LogD (pH = 7.4): 1.7378129
• Log P: 1.7378184
• 摩尔折射率: 103.2818 cm^3
• 极化性: 41.405067 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7