N-methyl-3-{methyl[(2-methylquinolin-8-yl)carbamoyl]amino}butanamide

• ChemBase编号: 741425
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(Nc1c2nc(ccc2ccc1)C)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cccc2c1nc(C)cc2)C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-8-9-13-6-5-7-14(16(13)19-11)20-17(23)21(4)12(2)10-15(22)18-3/h5-9,12H,10H2,1-4H3,(H,18,22)(H,20,23)
• InChIKey: UQKQRRYCSUZBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(2-methylquinolin-8-yl)carbamoyl]amino}butanamide
• IUPAC传统名: N-methyl-3-{methyl[(2-methylquinolin-8-yl)carbamoyl]amino}butanamide
• 别名: N-methyl-3-(methyl{[(2-methylquinolin-8-yl)amino]carbonyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 11.769911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1483437
• LogD (pH = 7.4): 1.1618985
• Log P: 1.1620921
• 摩尔折射率: 89.8256 cm^3
• 极化性: 35.137608 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.06
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4