8-(3,4-dimethoxyphenyl)-5,5-dimethyl-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one

• ChemBase编号: 181284
• 分子式: C27H27NO3
• 平均质量: 413.50818
• 单一同位素质量: 413.19909373
• SMILES: C12=C(C(Nc3c1c1c(cc3)cccc1)c1cc(c(cc1)OC)OC)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1Nc2ccc3c(c2C2=C1CC(C)(C)CC2=O)cccc3
• InChI: InChI=1S/C27H27NO3/c1-27(2)14-19-25(21(29)15-27)24-18-8-6-5-7-16(18)9-11-20(24)28-26(19)17-10-12-22(30-3)23(13-17)31-4/h5-13,26,28H,14-15H2,1-4H3
• InChIKey: WEHSKHLHDQTKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4-dimethoxyphenyl)-5,5-dimethyl-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one
• IUPAC传统名: 8-(3,4-dimethoxyphenyl)-5,5-dimethyl-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-3-one

登记号

• PubChem SID: 164237194
• PubChem CID: 3839076

理论计算性质

• Acid pKa: 16.103424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1533175
• LogD (pH = 7.4): 5.153489
• Log P: 5.1534915
• 摩尔折射率: 124.4651 cm^3
• 极化性: 48.659306 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds