2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 555386
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: n1c(noc1CN(C(=O)C(c1cc(Cl)ccc1)O)C)c1ccncc1
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N(Cc1onc(n1)c1ccncc1)C)O
• InChI: InChI=1S/C17H15ClN4O3/c1-22(17(24)15(23)12-3-2-4-13(18)9-12)10-14-20-16(21-25-14)11-5-7-19-8-6-11/h2-9,15,23H,10H2,1H3
• InChIKey: GKRTZNFRVJWDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(3-chlorophenyl)-2-hydroxy-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.367074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9883953
• LogD (pH = 7.4): 1.9889328
• Log P: 1.9889444
• 摩尔折射率: 102.9341 cm^3
• 极化性: 35.519108 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.76
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5