15,16-dimethoxy-5-methyl-9-phenyl-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: 181463
• 分子式: C25H22N2O3
• 平均质量: 398.45378
• 单一同位素质量: 398.16304257
• SMILES: N12C(=O)c3c(C1CC(=Nc1c2ccc(c1)C)c1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2CC(=Nc2c1ccc(c2)C)c1ccccc1
• InChI: InChI=1S/C25H22N2O3/c1-15-9-11-20-19(13-15)26-18(16-7-5-4-6-8-16)14-21-17-10-12-22(29-2)24(30-3)23(17)25(28)27(20)21/h4-13,21H,14H2,1-3H3
• InChIKey: KLIWTCNFNGLQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15,16-dimethoxy-5-methyl-9-phenyl-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: 15,16-dimethoxy-5-methyl-9-phenyl-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: 164237373
• PubChem CID: 3536990

理论计算性质

• Acid pKa: 14.180793
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5960026
• LogD (pH = 7.4): 4.5960174
• Log P: 4.596018
• 摩尔折射率: 118.1885 cm^3
• 极化性: 44.0918 Å^3
• 极化表面积: 51.13 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: Rare Derivatives of Natural Compounds