5-chloro-2-hydroxy-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]benzamide

• ChemBase编号: 731574
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(C(=O)NCCCn2c(=O)cccc2C)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCCn1c(C)cccc1=O)O
• InChI: InChI=1S/C16H17ClN2O3/c1-11-4-2-5-15(21)19(11)9-3-8-18-16(22)13-10-12(17)6-7-14(13)20/h2,4-7,10,20H,3,8-9H2,1H3,(H,18,22)
• InChIKey: JECTZRCXOSPUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-hydroxy-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]benzamide
• IUPAC传统名: 5-chloro-2-hydroxy-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]benzamide
• 别名: 5-chloro-2-hydroxy-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.6652617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3261507
• LogD (pH = 7.4): 2.1424909
• Log P: 2.329087
• 摩尔折射率: 88.4763 cm^3
• 极化性: 32.23962 Å^3
• 极化表面积: 69.64 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: 3.06
• LOG S: -3.57
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5