10-(4-hydroxy-3-methoxyphenyl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase编号: 191782
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C12=C(Nc3c(NC1c1cc(c(cc1)O)OC)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc(ccc1O)C1Nc2ccccc2NC2=C1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C22H24N2O3/c1-22(2)11-16-20(18(26)12-22)21(13-8-9-17(25)19(10-13)27-3)24-15-7-5-4-6-14(15)23-16/h4-10,21,23-25H,11-12H2,1-3H3
• InChIKey: IPVIULWXQCUJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(4-hydroxy-3-methoxyphenyl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC传统名: 10-(4-hydroxy-3-methoxyphenyl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

登记号

• PubChem SID: 164247692
• PubChem CID: 2927144

理论计算性质

• Acid pKa: 9.919183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1092157
• LogD (pH = 7.4): 3.1084595
• Log P: 3.1097696
• 摩尔折射率: 109.1924 cm^3
• 极化性: 40.265 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 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