2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 491194
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1c(noc1CCc1nc2c([nH]1)c(c(cc2)C)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H18N4O/c1-9-3-6-12-15(10(9)2)18-13(17-12)7-8-14-19-16(20-21-14)11-4-5-11/h3,6,11H,4-5,7-8H2,1-2H3,(H,17,18)
• InChIKey: SELRGDWHJGNRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dimethyl-3H-1,3-benzodiazole
• 别名: 2-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.026557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5921717
• LogD (pH = 7.4): 3.6140852
• Log P: 3.7182183
• 摩尔折射率: 80.8796 cm^3
• 极化性: 31.109238 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.45
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4