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

• ChemBase编号: 362695
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1c(=O)c2c3c1cccc3ccc2)C
• InChI: InChI=1S/C18H17N3O2/c1-11(2)9-16-19-15(20-23-16)10-21-14-8-4-6-12-5-3-7-13(17(12)14)18(21)22/h3-8,11H,9-10H2,1-2H3
• InChIKey: LZKPYDVTEDKLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-methylpropyl)-1,2,4-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-{[5-(2-methylpropyl)-1,2,4-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-[(5-isobutyl-1,2,4-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): 3.508042
• LogD (pH = 7.4): 3.508042
• Log P: 3.508042
• 摩尔折射率: 88.0562 cm^3
• 极化性: 33.947205 Å^3
• 极化表面积: 59.23 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: 2.8
• LOG S: -3.83
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4