9-(4-ethylphenyl)-15,16-dimethoxy-1,8-diazatetracyclo[9.7.0.02,7.012,17]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

• ChemBase编号: 180711
• 分子式: C26H24N2O3
• 平均质量: 412.48036
• 单一同位素质量: 412.17869264
• SMILES: N12C(=O)c3c(C1CC(=Nc1c2cccc1)c1ccc(cc1)CC)ccc(c3OC)OC
• Canonical SMILES: CCc1ccc(cc1)C1=Nc2ccccc2N2C(C1)c1ccc(c(c1C2=O)OC)OC
• InChI: InChI=1S/C26H24N2O3/c1-4-16-9-11-17(12-10-16)20-15-22-18-13-14-23(30-2)25(31-3)24(18)26(29)28(22)21-8-6-5-7-19(21)27-20/h5-14,22H,4,15H2,1-3H3
• InChIKey: ZEGSSFRCYVEIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-ethylphenyl)-15,16-dimethoxy-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one
• IUPAC传统名: 9-(4-ethylphenyl)-15,16-dimethoxy-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

登记号

• PubChem SID: 164236621
• PubChem CID: 3731681

理论计算性质

• Acid pKa: 14.184081
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.040571
• LogD (pH = 7.4): 5.040586
• Log P: 5.0405865
• 摩尔折射率: 122.7895 cm^3
• 极化性: 45.93411 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds