4-methyl-5,8-dioxa-3-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 192606
• 分子式: C11H7NO3
• 平均质量: 201.17818
• 单一同位素质量: 201.04259309
• SMILES: c12c(nc(oc1=O)C)c1c(o2)cccc1
• Canonical SMILES: Cc1oc(=O)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C11H7NO3/c1-6-12-9-7-4-2-3-5-8(7)15-10(9)11(13)14-6/h2-5H,1H3
• InChIKey: UMUUTEZBWGDVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 4-methyl-5,8-dioxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

登记号

• PubChem SID: 164248516
• PubChem CID: 647478

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5817256
• LogD (pH = 7.4): 1.5817256
• Log P: 1.5817256
• 摩尔折射率: 54.1587 cm^3
• 极化性: 20.964167 Å^3
• 极化表面积: 51.8 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