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

• ChemBase编号: 223236
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C22H23NO6/c1-23-8-7-13-9-19-22(29-12-28-19)21(27-4)15(13)11-16(23)20(24)14-5-6-17(25-2)18(10-14)26-3/h5-6,9-11H,7-8,12H2,1-4H3
• InChIKey: NFCFOZYWIBLGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(3,4-dimethoxybenzoyl)-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-(3,4-dimethoxybenzoyl)-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: 164279146
• PubChem CID: 49652078

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.737509
• LogD (pH = 7.4): 2.7401888
• Log P: 2.7402232
• 摩尔折射率: 109.0373 cm^3
• 极化性: 41.226784 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5
• 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