5-{[(2-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 605438
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: Cc1ccccc1CN(C(=O)c1[nH]cnc1C(=O)O)CC1CCCO1
• InChI: InChI=1S/C18H21N3O4/c1-12-5-2-3-6-13(12)9-21(10-14-7-4-8-25-14)17(22)15-16(18(23)24)20-11-19-15/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,19,20)(H,23,24)
• InChIKey: UNDVQGUMHWWKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(2-methylphenyl)methyl](oxolan-2-ylmethyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(2-methylbenzyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3250387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.058051463
• LogD (pH = 7.4): -1.338631
• Log P: 1.3724649
• 摩尔折射率: 92.5548 cm^3
• 极化性: 34.743973 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6