2-(1-{2-[(2,5-dimethylphenyl)carbamoyl]ethyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 759614
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(ccc(c1)C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-14-7-8-15(2)18(13-14)23-19(25)9-11-24-12-10-22-20(24)16-5-3-4-6-17(16)21(26)27/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: SNNYLXSSMCXDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[(2,5-dimethylphenyl)carbamoyl]ethyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 2-(1-{2-[(2,5-dimethylphenyl)carbamoyl]ethyl}imidazol-2-yl)benzoic acid
• 别名: 2-(1-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-1H-imidazol-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0201547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5531442
• LogD (pH = 7.4): 1.3892374
• Log P: 2.6161685
• 摩尔折射率: 115.411 cm^3
• 极化性: 39.580036 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6