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

• ChemBase编号: 616852
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: c1(c(nc[nH]1)C(=O)OCC)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NC(c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C15H21N5O4/c1-5-23-15(22)12-11(16-7-17-12)13(21)18-9(4)14-19-10(20-24-14)6-8(2)3/h7-9H,5-6H2,1-4H3,(H,16,17)(H,18,21)
• InChIKey: HYRGQLJUZYHSRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.415516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1494386
• LogD (pH = 7.4): 0.4452932
• Log P: 1.194963
• 摩尔折射率: 86.7178 cm^3
• 极化性: 32.086258 Å^3
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 8