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

• ChemBase编号: 223658
• 分子式: C20H17Cl2NO4
• 平均质量: 406.25928
• 单一同位素质量: 405.05346339
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C20H17Cl2NO4/c1-23-6-5-11-7-17-20(27-10-26-17)19(25-2)14(11)9-16(23)18(24)13-4-3-12(21)8-15(13)22/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: NSYXKYNYGSRKRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2,4-dichlorobenzoyl)-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-(2,4-dichlorobenzoyl)-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: 164279568
• PubChem CID: 49652394

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2627025
• LogD (pH = 7.4): 4.2636433
• Log P: 4.263655
• 摩尔折射率: 105.7205 cm^3
• 极化性: 39.983505 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