2-[(7-chloro-2-methylquinolin-4-yl)formamido]-N,N,3-trimethylbutanamide

• ChemBase编号: 397820
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: C(=O)(NC(C(=O)N(C)C)C(C)C)c1c2c(nc(c1)C)cc(cc2)Cl
• Canonical SMILES: CC(C(C(=O)N(C)C)NC(=O)c1cc(C)nc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C18H22ClN3O2/c1-10(2)16(18(24)22(4)5)21-17(23)14-8-11(3)20-15-9-12(19)6-7-13(14)15/h6-10,16H,1-5H3,(H,21,23)
• InChIKey: XIMYYYKJRXZUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-chloro-2-methylquinolin-4-yl)formamido]-N,N,3-trimethylbutanamide
• IUPAC传统名: 2-[(7-chloro-2-methylquinolin-4-yl)formamido]-N,N,3-trimethylbutanamide
• 别名: 7-chloro-N-{1-[(dimethylamino)carbonyl]-2-methylpropyl}-2-methylquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.071004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5146856
• LogD (pH = 7.4): 2.5152764
• Log P: 2.515284
• 摩尔折射率: 94.5404 cm^3
• 极化性: 37.507263 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.57
• LOG S: -3.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4