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

• ChemBase编号: 319189
• 分子式: C15H11N3O2
• 平均质量: 265.26674
• 单一同位素质量: 265.08512661
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nonc1C
• Canonical SMILES: Cc1nonc1Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C15H11N3O2/c1-9-12(17-20-16-9)8-18-13-7-3-5-10-4-2-6-11(14(10)13)15(18)19/h2-7H,8H2,1H3
• InChIKey: IZJFJHURAVHHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,2,5-oxadiazol-3-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-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): 1.4715881
• LogD (pH = 7.4): 1.4715881
• Log P: 1.4715881
• 摩尔折射率: 74.1521 cm^3
• 极化性: 28.42489 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.38
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2