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

• ChemBase编号: 191627
• 分子式: C16H9NO3
• 平均质量: 263.24756
• 单一同位素质量: 263.05824315
• SMILES: c12c(nc(oc1=O)c1ccccc1)c1c(o2)cccc1
• Canonical SMILES: O=c1oc(nc2c1oc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C16H9NO3/c18-16-14-13(11-8-4-5-9-12(11)19-14)17-15(20-16)10-6-2-1-3-7-10/h1-9H
• InChIKey: RUCMBASSSMBWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-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-phenyl-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: 164247537
• PubChem CID: 621851

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4359
• LogD (pH = 7.4): 3.4359
• Log P: 3.4359
• 摩尔折射率: 74.8292 cm^3
• 极化性: 28.69711 Å^3
• 极化表面积: 51.8 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