5-ethyl-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 222712
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncn(c2=O)CC
• Canonical SMILES: CCn1cnc2c(c1=O)oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C13H13N3O2/c1-4-16-6-14-10-9-7(2)5-8(3)15-12(9)18-11(10)13(16)17/h5-6H,4H2,1-3H3
• InChIKey: ZLBWXTMCJDRWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 5-ethyl-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

登记号

• PubChem SID: 164278622
• PubChem CID: 39378416

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1789205
• LogD (pH = 7.4): 1.1789314
• Log P: 1.1789315
• 摩尔折射率: 68.6917 cm^3
• 极化性: 25.041159 Å^3
• 极化表面积: 58.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds