4-[(7-chloro-2-methylquinolin-4-yl)formamido]-N-methylbutanamide

• ChemBase编号: 546166
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c12c(c(C(=O)NCCCC(=O)NC)cc(n1)C)ccc(c2)Cl
• Canonical SMILES: CNC(=O)CCCNC(=O)c1cc(C)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-10-8-13(12-6-5-11(17)9-14(12)20-10)16(22)19-7-3-4-15(21)18-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: IGCQYEYYFYLCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-chloro-2-methylquinolin-4-yl)formamido]-N-methylbutanamide
• IUPAC传统名: 4-[(7-chloro-2-methylquinolin-4-yl)formamido]-N-methylbutanamide
• 别名: 7-chloro-2-methyl-N-[4-(methylamino)-4-oxobutyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.883609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3603903
• LogD (pH = 7.4): 1.3610144
• Log P: 1.3610224
• 摩尔折射率: 85.6086 cm^3
• 极化性: 33.827972 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.43
• LOG S: -2.75
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5