11-benzoyl-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase编号: 223886
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccccc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccccc1
• InChI: InChI=1S/C20H19NO4/c1-21-9-8-14-10-17-20(25-12-24-17)19(23-2)15(14)11-16(21)18(22)13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: CADHDSJLIFIMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-benzoyl-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC传统名: 11-benzoyl-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

登记号

• PubChem SID: 164279796
• PubChem CID: 49652568

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0492094
• LogD (pH = 7.4): 3.0554852
• Log P: 3.0555658
• 摩尔折射率: 96.1109 cm^3
• 极化性: 36.16507 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 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