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

• ChemBase编号: 428590
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1oc(nn1)C(C)C
• Canonical SMILES: CC(c1nnc(o1)Cn1c(=O)c2c3c1cccc3ccc2)C
• InChI: InChI=1S/C17H15N3O2/c1-10(2)16-19-18-14(22-16)9-20-13-8-4-6-11-5-3-7-12(15(11)13)17(20)21/h3-8,10H,9H2,1-2H3
• InChIKey: VUBVGNILSVOMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-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-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[(5-isopropyl-1,3,4-oxadiazol-2-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): 2.0910938
• LogD (pH = 7.4): 2.0910938
• Log P: 2.0910938
• 摩尔折射率: 83.6069 cm^3
• 极化性: 32.104126 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: 2.27
• LOG S: -3.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3