5-{[2-(phenylcarbamoyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 633377
• 分子式: C14H14N4O4
• 平均质量: 302.28536
• 单一同位素质量: 302.10150495
• SMILES: c1(c(C(=O)NCCC(=O)Nc2ccccc2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C14H14N4O4/c19-10(18-9-4-2-1-3-5-9)6-7-15-13(20)11-12(14(21)22)17-8-16-11/h1-5,8H,6-7H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)
• InChIKey: DOUYFPDWLHMOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(phenylcarbamoyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(phenylcarbamoyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(3-anilino-3-oxopropyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.3364785
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.6716194
• LogD (pH = 7.4): -3.083155
• Log P: -0.3696018
• 摩尔折射率: 78.8109 cm^3
• 极化性: 28.757874 Å^3
• 极化表面积: 124.18 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: 5
• 质子供体: 4
• Log P: 0.66
• LOG S: -1.97
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 6