N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 602936
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)C)C(=O)CCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C(N1CCCC1=O)C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(22-11-5-7-17(22)23)19(24)21(2)12-14-8-9-16(25-3)18-15(14)6-4-10-20-18/h4,6,8-10,13H,5,7,11-12H2,1-3H3
• InChIKey: LFPYDKKITXLUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0552449
• LogD (pH = 7.4): 1.0556749
• Log P: 1.0556804
• 摩尔折射率: 94.3458 cm^3
• 极化性: 37.72036 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.22
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5