ethyl 2-({methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-1H-imidazole-5-carboxylate

• ChemBase编号: 722897
• 分子式: C13H18N6O4
• 平均质量: 322.31982
• 单一同位素质量: 322.13895309
• SMILES: c1([nH]c(NC(=O)N(CCc2nc(on2)C)C)nc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc([nH]1)NC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C13H18N6O4/c1-4-22-11(20)9-7-14-12(16-9)17-13(21)19(3)6-5-10-15-8(2)23-18-10/h7H,4-6H2,1-3H3,(H2,14,16,17,21)
• InChIKey: UTRMNJUTATXTAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1100283
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6516162
• LogD (pH = 7.4): -0.0057879593
• Log P: 0.7322107
• 摩尔折射率: 82.3501 cm^3
• 极化性: 29.79993 Å^3
• 极化表面积: 126.24 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: 7
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.73
• 极化表面积: 126.24 Å^2
• 可自由旋转的化学键: 7