2-{1-[(2-methyloxolan-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 693821
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(n(CC2(OCCC2)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1CC1(C)CCCO1
• InChI: InChI=1S/C16H18N2O3/c1-16(7-4-10-21-16)11-18-9-8-17-14(18)12-5-2-3-6-13(12)15(19)20/h2-3,5-6,8-9H,4,7,10-11H2,1H3,(H,19,20)
• InChIKey: NCUSLKHJXLNTDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0192113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0733498
• LogD (pH = 7.4): -0.10152062
• Log P: 1.1384225
• 摩尔折射率: 89.1602 cm^3
• 极化性: 30.671314 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.29
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4