2-[3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 461708
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cc(CC(=O)N)ccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1cccc(c1)CC(=O)N)C
• InChI: InChI=1S/C15H19N5O3/c1-3-13-18-19-14(23-13)9-20(2)15(22)17-11-6-4-5-10(7-11)8-12(16)21/h4-7H,3,8-9H2,1-2H3,(H2,16,21)(H,17,22)
• InChIKey: OAKZDLJEVPAADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-[3-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)carbamoyl}amino)phenyl]acetamide
• 别名: 2-[3-({[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.321591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24175172
• LogD (pH = 7.4): -0.24175216
• Log P: -0.24175167
• 摩尔折射率: 86.4537 cm^3
• 极化性: 31.456104 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.35
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6