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

• ChemBase编号: 625144
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(on1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C19H21N5O3/c1-19(2,26)9-8-13-4-6-14(7-5-13)18(25)22-12-15-23-17(24-27-15)16-20-10-3-11-21-16/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: ZHHKHDDQOMSLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3264594
• LogD (pH = 7.4): 2.3264594
• Log P: 2.3264594
• 摩尔折射率: 122.168 cm^3
• 极化性: 37.340252 Å^3
• 极化表面积: 114.03 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: 7
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.91
• 极化表面积: 114.03 Å^2
• 可自由旋转的化学键: 7