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

• ChemBase编号: 192740
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C12=C(Nc3c(NC1c1ccc(OC(C)C)cc1)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)CC(C2)(C)C)C
• InChI: InChI=1S/C24H28N2O2/c1-15(2)28-17-11-9-16(10-12-17)23-22-20(13-24(3,4)14-21(22)27)25-18-7-5-6-8-19(18)26-23/h5-12,15,23,25-26H,13-14H2,1-4H3
• InChIKey: XMOWFUQHXLAFTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,14-dimethyl-10-[4-(propan-2-yloxy)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC传统名: 10-(4-isopropoxyphenyl)-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: 164248650
• PubChem CID: 2867182

理论计算性质

• Acid pKa: 13.009731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1861763
• LogD (pH = 7.4): 4.18671
• Log P: 4.186718
• 摩尔折射率: 116.3789 cm^3
• 极化性: 43.357616 Å^3
• 极化表面积: 50.36 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