2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 551150
• 分子式: C16H13N3O2
• 平均质量: 279.29332
• 单一同位素质量: 279.10077667
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C16H13N3O2/c1-2-13-17-14(21-18-13)9-19-12-8-4-6-10-5-3-7-11(15(10)12)16(19)20/h3-8H,2,9H2,1H3
• InChIKey: UIEMGTOIMHZLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7798722
• LogD (pH = 7.4): 2.7798722
• Log P: 2.7798722
• 摩尔折射率: 78.9066 cm^3
• 极化性: 30.261969 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.88
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3