2-{3-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]propyl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 346535
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: n1c([nH]c2c1cc(cc2)F)CCCn1c(ncc1)C1CC(OCC1)(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25FN4O/c1-20(2)13-14(7-11-26-20)19-22-8-10-25(19)9-3-4-18-23-16-6-5-15(21)12-17(16)24-18/h5-6,8,10,12,14H,3-4,7,9,11,13H2,1-2H3,(H,23,24)
• InChIKey: JCLPOOAFKBQJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]propyl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]propyl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-{3-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]propyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.615018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4308021
• LogD (pH = 7.4): 2.9154153
• Log P: 3.0719478
• 摩尔折射率: 98.6788 cm^3
• 极化性: 38.841106 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5