2-(6-methoxy-2,6-dimethylheptyl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 734884
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(nnnc1)c1cc2nc([nH]c2cc1)CC(CCCC(OC)(C)C)C
• Canonical SMILES: COC(CCCC(Cc1nc2c([nH]1)ccc(c2)n1cnnn1)C)(C)C
• InChI: InChI=1S/C18H26N6O/c1-13(6-5-9-18(2,3)25-4)10-17-20-15-8-7-14(11-16(15)21-17)24-12-19-22-23-24/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,20,21)
• InChIKey: XKAQGLYFBDPLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-2,6-dimethylheptyl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(6-methoxy-2,6-dimethylheptyl)-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• 别名: 2-(6-methoxy-2,6-dimethylheptyl)-5-(1H-tetrazol-1-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.028767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4948406
• LogD (pH = 7.4): 3.0717447
• Log P: 3.0894222
• 摩尔折射率: 99.6605 cm^3
• 极化性: 39.004887 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.72
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8