6,7-dimethoxy-12-phenyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase编号: 211252
• 分子式: C26H22N2O3
• 平均质量: 410.46448
• 单一同位素质量: 410.16304257
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2ccccc2)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C(C1)c1ccccc1)cccc3
• InChI: InChI=1S/C26H22N2O3/c1-30-20-13-12-17-22(25(20)31-2)26(29)28-14-18(15-8-4-3-5-9-15)21-16-10-6-7-11-19(16)27-23(21)24(17)28/h3-13,18,24,27H,14H2,1-2H3
• InChIKey: QJGVFTGFUHOFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-12-phenyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC传统名: 6,7-dimethoxy-12-phenyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

登记号

• PubChem SID: 164267162
• PubChem CID: 4837937

理论计算性质

• Acid pKa: 14.026129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0487914
• LogD (pH = 7.4): 4.0487914
• Log P: 4.0487914
• 摩尔折射率: 119.5338 cm^3
• 极化性: 46.662075 Å^3
• 极化表面积: 54.56 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