2-(2,4-dimethoxy-3-methylphenyl)-6-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 446407
• 分子式: C16H15FN2O2
• 平均质量: 286.3009032
• 单一同位素质量: 286.11175595
• SMILES: c1(c2c(c(c(cc2)OC)C)OC)nc2c([nH]1)cc(cc2)F
• Canonical SMILES: COc1c(C)c(OC)ccc1c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C16H15FN2O2/c1-9-14(20-2)7-5-11(15(9)21-3)16-18-12-6-4-10(17)8-13(12)19-16/h4-8H,1-3H3,(H,18,19)
• InChIKey: WOBUTAJQZYEZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-6-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-5-fluoro-3H-1,3-benzodiazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-6-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.857952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5110464
• LogD (pH = 7.4): 3.6232653
• Log P: 3.625055
• 摩尔折射率: 88.2541 cm^3
• 极化性: 31.359243 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.62
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 3