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

• ChemBase编号: 758211
• 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(c1cc(ccc1)C)N(C)C)C(=O)N
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1noc(n1)C(=O)N)C
• InChI: InChI=1S/C15H19N5O3/c1-9-5-4-6-10(7-9)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: GSSQBTMQYLMIOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.111964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1224909
• LogD (pH = 7.4): 0.4548362
• Log P: 0.7362742
• 摩尔折射率: 85.4857 cm^3
• 极化性: 31.648373 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