2-{1-[2-(2-methylphenoxy)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 660013
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(c2c(C(=O)O)cccc2)n(ccn1)CCOc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1OCCn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C19H18N2O3/c1-14-6-2-5-9-17(14)24-13-12-21-11-10-20-18(21)15-7-3-4-8-16(15)19(22)23/h2-11H,12-13H2,1H3,(H,22,23)
• InChIKey: KWJNOYASZVLAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2-methylphenoxy)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[2-(2-methylphenoxy)ethyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[2-(2-methylphenoxy)ethyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0194292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5323155
• LogD (pH = 7.4): 1.3599725
• Log P: 2.5969088
• 摩尔折射率: 101.8607 cm^3
• 极化性: 35.374805 Å^3
• 极化表面积: 64.35 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: 1
• Log P: 3.0
• LOG S: -4.11
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6