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

• ChemBase编号: 733358
• 分子式: C12H12ClN3O3
• 平均质量: 281.69498
• 单一同位素质量: 281.05671894
• SMILES: c1(C(=O)N(CCc2ncon2)C)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C12H12ClN3O3/c1-16(5-4-11-14-7-19-15-11)12(18)9-3-2-8(13)6-10(9)17/h2-3,6-7,17H,4-5H2,1H3
• InChIKey: PQWRYZIQIDAMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4374623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3293977
• LogD (pH = 7.4): 2.0535018
• Log P: 2.3343613
• 摩尔折射率: 71.1543 cm^3
• 极化性: 26.01329 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.64
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4