5-{[2-(2,3-dimethoxyphenyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 745448
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: c1(c(C(=O)NCCc2c(c(OC)ccc2)OC)[nH]cn1)C(=O)O
• Canonical SMILES: COc1c(CCNC(=O)c2[nH]cnc2C(=O)O)cccc1OC
• InChI: InChI=1S/C15H17N3O5/c1-22-10-5-3-4-9(13(10)23-2)6-7-16-14(19)11-12(15(20)21)18-8-17-11/h3-5,8H,6-7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: UCCLMRLWWPNUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,3-dimethoxyphenyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(2,3-dimethoxyphenyl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[2-(2,3-dimethoxyphenyl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3365245
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1231214
• LogD (pH = 7.4): -2.5347097
• Log P: 0.17884482
• 摩尔折射率: 82.0436 cm^3
• 极化性: 30.750952 Å^3
• 极化表面积: 113.54 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: 6
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.59
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 7