1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 482305
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1(c(nc2c1cccc2)C(C)C)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C15H18N4O/c1-4-13-17-14(20-18-13)9-19-12-8-6-5-7-11(12)16-15(19)10(2)3/h5-8,10H,4,9H2,1-3H3
• InChIKey: SQLUINCUPYIWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-isopropyl-1,3-benzodiazole
• 别名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-isopropyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3167477
• LogD (pH = 7.4): 3.79058
• Log P: 3.8025389
• 摩尔折射率: 77.3143 cm^3
• 极化性: 30.152363 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 2.7
• LOG S: -3.47
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4