4,5-dimethyl-2-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase编号: 732247
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c2c([nH]c1CCCn1c(ncc1)C1COCC1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCn1ccnc1C1COCC1
• InChI: InChI=1S/C19H24N4O/c1-13-5-6-16-18(14(13)2)22-17(21-16)4-3-9-23-10-8-20-19(23)15-7-11-24-12-15/h5-6,8,10,15H,3-4,7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: XIGHQRICRIYJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]propyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{3-[2-(oxolan-3-yl)imidazol-1-yl]propyl}-1H-1,3-benzodiazole
• 别名: 4,5-dimethyl-2-{3-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.288874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9520974
• LogD (pH = 7.4): 2.7703273
• Log P: 2.9702756
• 摩尔折射率: 94.7328 cm^3
• 极化性: 37.20116 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5