3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 604801
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nc(no1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C(=O)N
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H20N4O4/c1-16(2,23)8-7-10-3-5-11(6-4-10)14(22)18-9-12-19-15(13(17)21)24-20-12/h3-6,23H,7-9H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: HXFRYGYVLMNJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[4-(3-hydroxy-3-methylbutyl)benzoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.142784
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6743221
• LogD (pH = 7.4): 0.67427194
• Log P: 0.6743229
• 摩尔折射率: 88.557 cm^3
• 极化性: 32.410767 Å^3
• 极化表面积: 131.34 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: 3
• Log P: 0.01
• LOG S: -2.94
• 极化表面积: 131.34 Å^2
• 可自由旋转的化学键: 7