5,11,13-trimethyl-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: 222537
• 分子式: C12H11N3O2
• 平均质量: 229.23464
• 单一同位素质量: 229.08512661
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncn(c2=O)C
• Canonical SMILES: Cc1cc(C)c2c(n1)oc1c2ncn(c1=O)C
• InChI: InChI=1S/C12H11N3O2/c1-6-4-7(2)14-11-8(6)9-10(17-11)12(16)15(3)5-13-9/h4-5H,1-3H3
• InChIKey: ZATDWVQQVBEYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,11,13-trimethyl-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: 5,11,13-trimethyl-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: 164278447
• PubChem CID: 39378202

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82211345
• LogD (pH = 7.4): 0.82212347
• Log P: 0.8221236
• 摩尔折射率: 63.9431 cm^3
• 极化性: 23.20658 Å^3
• 极化表面积: 58.7 Å^2
• 可自由旋转的化学键: 0
• 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