3-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 847055
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(nc(no1)CNC(=O)C(c1c(C)cccc1)N(C)C)C(=O)N
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1noc(n1)C(=O)N)C
• InChI: InChI=1S/C15H19N5O3/c1-9-6-4-5-7-10(9)12(20(2)3)14(22)17-8-11-18-15(13(16)21)23-19-11/h4-7,12H,8H2,1-3H3,(H2,16,21)(H,17,22)
• InChIKey: ADUCDIMHQZLUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(dimethylamino)-2-(2-methylphenyl)acetamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[(dimethylamino)(2-methylphenyl)acetyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.112117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1654341
• LogD (pH = 7.4): 0.43316492
• Log P: 0.7362742
• 摩尔折射率: 85.4857 cm^3
• 极化性: 31.648659 Å^3
• 极化表面积: 114.35 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: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.07
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6