2-(6-methoxy-2,6-dimethylheptyl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 817017
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: c1(nc2c(n1C)cccc2)CC(CCCC(OC)(C)C)C
• Canonical SMILES: COC(CCCC(Cc1nc2c(n1C)cccc2)C)(C)C
• InChI: InChI=1S/C18H28N2O/c1-14(9-8-12-18(2,3)21-5)13-17-19-15-10-6-7-11-16(15)20(17)4/h6-7,10-11,14H,8-9,12-13H2,1-5H3
• InChIKey: XRWOYPWDFPNWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6904807
• LogD (pH = 7.4): 4.258555
• Log P: 4.275674
• 摩尔折射率: 87.6223 cm^3
• 极化性: 35.488373 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.88
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 7