4-chloro-N-ethyl-2-hydroxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 824864
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(cc(cc1)Cl)O
• Canonical SMILES: CCN(C(=O)c1ccc(cc1O)Cl)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H20ClN3O3/c1-4-20(9-14-18-15(23-19-14)7-10(2)3)16(22)12-6-5-11(17)8-13(12)21/h5-6,8,10,21H,4,7,9H2,1-3H3
• InChIKey: CVJBVGZVUQTMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-ethyl-2-hydroxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-N-ethyl-2-hydroxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 4-chloro-N-ethyl-2-hydroxy-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.428897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.103309
• LogD (pH = 7.4): 3.8234305
• Log P: 4.1083713
• 摩尔折射率: 89.4207 cm^3
• 极化性: 33.23591 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.74
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6