ethyl 5-[(1,2-oxazol-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylate

• ChemBase编号: 746758
• 分子式: C11H12N4O4
• 平均质量: 264.23738
• 单一同位素质量: 264.08585488
• SMILES: c1(c(C(=O)NCc2nocc2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1ccon1
• InChI: InChI=1S/C11H12N4O4/c1-2-18-11(17)9-8(13-6-14-9)10(16)12-5-7-3-4-19-15-7/h3-4,6H,2,5H2,1H3,(H,12,16)(H,13,14)
• InChIKey: CMIQZKFAYNRKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.4233174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47857377
• LogD (pH = 7.4): -1.1611301
• Log P: -0.43428108
• 摩尔折射率: 64.7997 cm^3
• 极化性: 23.876299 Å^3
• 极化表面积: 110.11 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.07
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6