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

• ChemBase编号: 223428
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H21NO5/c1-22-9-8-14-10-18-21(27-12-26-18)20(25-3)16(14)11-17(22)19(23)13-4-6-15(24-2)7-5-13/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: HGIABHAUUCFEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-11-(4-methoxybenzoyl)-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC传统名: 8-methoxy-11-(4-methoxybenzoyl)-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: 164279338
• PubChem CID: 49652220

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8930507
• LogD (pH = 7.4): 2.897833
• Log P: 2.8978944
• 摩尔折射率: 102.5741 cm^3
• 极化性: 38.691853 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4
• 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