2-{[3-(methoxymethyl)-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: 565402
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C16H13N3O3/c1-21-9-13-17-14(22-18-13)8-19-12-7-3-5-10-4-2-6-11(15(10)12)16(19)20/h2-7H,8-9H2,1H3
• InChIKey: FZKSKLRPYALAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9013325
• LogD (pH = 7.4): 1.9013325
• Log P: 1.9013325
• 摩尔折射率: 80.7331 cm^3
• 极化性: 31.035847 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.4
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4