N-methyl-4-{[(2-methylquinolin-5-yl)carbamoyl]amino}butanamide

• ChemBase编号: 405882
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12c(NC(=O)NCCCC(=O)NC)cccc1nc(cc2)C
• Canonical SMILES: CNC(=O)CCCNC(=O)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C16H20N4O2/c1-11-8-9-12-13(19-11)5-3-6-14(12)20-16(22)18-10-4-7-15(21)17-2/h3,5-6,8-9H,4,7,10H2,1-2H3,(H,17,21)(H2,18,20,22)
• InChIKey: BQSGKWRJBPVCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(2-methylquinolin-5-yl)carbamoyl]amino}butanamide
• IUPAC传统名: N-methyl-4-{[(2-methylquinolin-5-yl)carbamoyl]amino}butanamide
• 别名: N-methyl-4-({[(2-methylquinolin-5-yl)amino]carbonyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 12.838207
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.72253907
• LogD (pH = 7.4): 0.8092706
• Log P: 0.81050223
• 摩尔折射率: 85.2651 cm^3
• 极化性: 33.293324 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 0.45
• LOG S: -1.77
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5