11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase编号: 226727
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO6/c1-23-6-5-13-9-19-22(29-12-28-19)21(25-2)15(13)11-16(23)20(24)14-3-4-17-18(10-14)27-8-7-26-17/h3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: FDALDBOPGSYOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-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-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-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: 164282637
• PubChem CID: 71753881

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5660174
• LogD (pH = 7.4): 2.5686643
• Log P: 2.5686982
• 摩尔折射率: 107.0683 cm^3
• 极化性: 40.506542 Å^3
• 极化表面积: 66.46 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