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

• ChemBase编号: 651775
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(noc1CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H24N4O3/c1-21(2,27)11-8-15-4-6-17(7-5-15)20(26)25(3)14-18-23-19(24-28-18)16-9-12-22-13-10-16/h4-7,9-10,12-13,27H,8,11,14H2,1-3H3
• InChIKey: XZXLAGZCQLAXGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5548754
• LogD (pH = 7.4): 2.5554175
• Log P: 2.5554245
• 摩尔折射率: 117.9686 cm^3
• 极化性: 40.682686 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.45
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 7