4-(5-chloro-2,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase编号: 204958
• 分子式: C23H18ClNO5
• 平均质量: 423.84572
• 单一同位素质量: 423.08735036
• SMILES: c12c3CN(c4cc(c(cc4OC)OC)Cl)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3)Cl
• InChI: InChI=1S/C23H18ClNO5/c1-27-20-10-21(28-2)18(9-17(20)24)25-11-16-19(29-12-25)8-7-14-13-5-3-4-6-15(13)23(26)30-22(14)16/h3-10H,11-12H2,1-2H3
• InChIKey: IDQSCPKMZAJZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC传统名: 4-(5-chloro-2,4-dimethoxyphenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

登记号

• PubChem SID: 164260868
• PubChem CID: 1771468

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.827451
• LogD (pH = 7.4): 4.827451
• Log P: 4.827451
• 摩尔折射率: 113.0152 cm^3
• 极化性: 44.382797 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