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

• ChemBase编号: 639408
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H22N2O3/c1-18(2)11-15(6-9-23-18)16-19-7-8-20(16)12-13-4-3-5-14(10-13)17(21)22/h3-5,7-8,10,15H,6,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: DSEMIBWGNVRZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}benzoic acid
• 别名: 3-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0369873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4031715
• LogD (pH = 7.4): 0.8458898
• Log P: 1.367102
• 摩尔折射率: 88.0267 cm^3
• 极化性: 33.602562 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: 2.52
• LOG S: -3.65
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4