6-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase编号: 206851
• 分子式: C23H22ClNO5
• 平均质量: 427.87748
• 单一同位素质量: 427.11865049
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OCN(c2cc(c(cc2OC)OC)Cl)C1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCC2)Cl
• InChI: InChI=1S/C23H22ClNO5/c1-12-21-13(7-16-14-5-4-6-15(14)23(26)30-22(12)16)10-25(11-29-21)18-8-17(24)19(27-2)9-20(18)28-3/h7-9H,4-6,10-11H2,1-3H3
• InChIKey: LEXAPIPNENEWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC传统名: 6-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

登记号

• PubChem SID: 164262761
• PubChem CID: 1777389

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.874693
• LogD (pH = 7.4): 4.874693
• Log P: 4.874693
• 摩尔折射率: 114.1038 cm^3
• 极化性: 43.571484 Å^3
• 极化表面积: 57.23 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