2-[(benzyloxy)methyl]-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 474731
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: n1c2c([nH]c1COCc1ccccc1)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)COCc1ccccc1
• InChI: InChI=1S/C17H18N2O/c1-12-8-15-16(9-13(12)2)19-17(18-15)11-20-10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: POQGGXKPYVWDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(benzyloxy)methyl]-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(benzyloxy)methyl]-5,6-dimethyl-1H-1,3-benzodiazole
• 别名: 2-[(benzyloxy)methyl]-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.667003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.71476
• LogD (pH = 7.4): 3.9554963
• Log P: 3.959763
• 摩尔折射率: 80.5576 cm^3
• 极化性: 32.193794 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.28
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 4