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

• ChemBase编号: 223589
• 分子式: C20H18FNO4
• 平均质量: 355.3596232
• 单一同位素质量: 355.12198628
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(cc1)F
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FNO4/c1-22-8-7-13-9-17-20(26-11-25-17)19(24-2)15(13)10-16(22)18(23)12-3-5-14(21)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: IMUGFNURWMWXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-fluorobenzoyl)-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-(4-fluorobenzoyl)-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: 164279499
• PubChem CID: 49652343

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1945057
• LogD (pH = 7.4): 3.19822
• Log P: 3.1982677
• 摩尔折射率: 96.3273 cm^3
• 极化性: 35.85603 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