5-tert-butyl-2-(4-methanesulfonylphenyl)-1H-1,3-benzodiazole

• ChemBase编号: 834277
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: n1c([nH]c2c1cc(C(C)(C)C)cc2)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CC(c1ccc2c(c1)nc([nH]2)c1ccc(cc1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C18H20N2O2S/c1-18(2,3)13-7-10-15-16(11-13)20-17(19-15)12-5-8-14(9-6-12)23(4,21)22/h5-11H,1-4H3,(H,19,20)
• InChIKey: ODETUQGAJIDUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-2-(4-methanesulfonylphenyl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-tert-butyl-2-(4-methanesulfonylphenyl)-1H-1,3-benzodiazole
• 别名: 5-tert-butyl-2-[4-(methylsulfonyl)phenyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.568012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4447
• LogD (pH = 7.4): 3.6658216
• Log P: 3.669639
• 摩尔折射率: 102.7396 cm^3
• 极化性: 38.20355 Å^3
• 极化表面积: 62.82 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: 3.98
• LOG S: -5.0
• 极化表面积: 62.82 Å^2
• 可自由旋转的化学键: 3