6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole

• ChemBase编号: 381216
• 分子式: C17H15F3N2O3
• 平均质量: 352.3078096
• 单一同位素质量: 352.10347701
• SMILES: c1(c2cc(c(c(c2)OC)OC)OC)c2c([nH]cn2)cc(C(F)(F)F)c1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(cc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O3/c1-23-13-4-9(5-14(24-2)16(13)25-3)11-6-10(17(18,19)20)7-12-15(11)22-8-21-12/h4-8H,1-3H3,(H,21,22)
• InChIKey: JZXKIAQNRDKLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole
• IUPAC传统名: 6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole
• 别名: 6-(trifluoromethyl)-4-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.812677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0767262
• LogD (pH = 7.4): 3.3072596
• Log P: 3.311564
• 摩尔折射率: 85.468 cm^3
• 极化性: 34.11361 Å^3
• 极化表面积: 56.37 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.99
• 极化表面积: 56.37 Å^2
• 可自由旋转的化学键: 4