3-[({[2-(2-methylpropoxy)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 595984
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(nc(no1)CNC(=O)Nc1c(OCC(C)C)cccc1)C(=O)N
• Canonical SMILES: CC(COc1ccccc1NC(=O)NCc1noc(n1)C(=O)N)C
• InChI: InChI=1S/C15H19N5O4/c1-9(2)8-23-11-6-4-3-5-10(11)18-15(22)17-7-12-19-14(13(16)21)24-20-12/h3-6,9H,7-8H2,1-2H3,(H2,16,21)(H2,17,18,22)
• InChIKey: BWINBUHBJUAVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(2-methylpropoxy)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({[2-(2-methylpropoxy)phenyl]carbamoyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[({[(2-isobutoxyphenyl)amino]carbonyl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.081099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4849374
• LogD (pH = 7.4): 1.4848757
• Log P: 1.4849383
• 摩尔折射率: 87.9968 cm^3
• 极化性: 32.068302 Å^3
• 极化表面积: 132.37 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: 1.21
• LOG S: -2.66
• 极化表面积: 132.37 Å^2
• 可自由旋转的化学键: 7