3-(1-{4-[(methylcarbamoyl)methyl]phenyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 557856
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(n(c2ccc(CC(=O)NC)cc2)ccn1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)n1ccnc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H17N3O3/c1-20-17(23)11-13-5-7-16(8-6-13)22-10-9-21-18(22)14-3-2-4-15(12-14)19(24)25/h2-10,12H,11H2,1H3,(H,20,23)(H,24,25)
• InChIKey: SRAUPPWHWFZWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-[(methylcarbamoyl)methyl]phenyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC传统名: 3-(1-{4-[(methylcarbamoyl)methyl]phenyl}imidazol-2-yl)benzoic acid
• 别名: 3-(1-{4-[2-(methylamino)-2-oxoethyl]phenyl}-1H-imidazol-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8813267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.105229
• LogD (pH = 7.4): -0.24157922
• Log P: 1.2178935
• 摩尔折射率: 114.3907 cm^3
• 极化性: 36.73114 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.94
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5