3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]benzamide

• ChemBase编号: 544079
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)c1cc(c(cc1)O)Cl)C
• Canonical SMILES: O=C1CC(CNC(=O)c2ccc(c(c2)Cl)O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H17ClN2O3/c1-21-15-5-3-2-4-13(15)12(9-17(21)23)10-20-18(24)11-6-7-16(22)14(19)8-11/h2-8,12,22H,9-10H2,1H3,(H,20,24)
• InChIKey: MSLNTCVDVJIVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]benzamide
• 别名: 3-chloro-4-hydroxy-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 6.9710507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1612706
• LogD (pH = 7.4): 1.6178638
• Log P: 2.1755977
• 摩尔折射率: 92.2596 cm^3
• 极化性: 34.94843 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.46
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3