3-(3-hydroxy-3-methylbutyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 603837
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc(on1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1)c1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-21(2,27)11-9-15-6-5-7-16(14-15)20(26)23-13-10-18-24-19(25-28-18)17-8-3-4-12-22-17/h3-8,12,14,27H,9-11,13H2,1-2H3,(H,23,26)
• InChIKey: ZRKYEBOYFMVZJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.884754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8977308
• LogD (pH = 7.4): 2.897731
• Log P: 2.897731
• 摩尔折射率: 117.3993 cm^3
• 极化性: 40.693287 Å^3
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 8