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

• ChemBase编号: 643705
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc(no1)CNC(=O)Nc1ccc(cc1)C1CCCCC1)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C1CCCCC1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C17H21N5O3/c18-15(23)16-21-14(22-25-16)10-19-17(24)20-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,18,23)(H2,19,20,24)
• InChIKey: TTWHBFUSNUDFDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.141975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4753883
• LogD (pH = 7.4): 2.4753377
• Log P: 2.4753888
• 摩尔折射率: 93.981 cm^3
• 极化性: 34.211376 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.77
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 5