10,10-dimethyl-10a-[(E)-2-[4-(propan-2-yloxy)phenyl]ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202601
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17(2)28-19-11-9-18(10-12-19)13-15-24-23(3,4)20-7-5-6-8-21(20)26(24)16-14-22(27)25-24/h5-13,15,17H,14,16H2,1-4H3,(H,25,27)/b15-13+
• InChIKey: ZFTCTVDSQGCMIT-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: 10,10-dimethyl-10a-[(E)-2-[4-(propan-2-yloxy)phenyl]ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-(4-isopropoxyphenyl)ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258511
• PubChem CID: 6079093

理论计算性质

• Acid pKa: 10.945299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3346405
• LogD (pH = 7.4): 5.3345323
• Log P: 5.334642
• 摩尔折射率: 113.6068 cm^3
• 极化性: 43.429955 Å^3
• 极化表面积: 41.57 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: Derivatives & analogs of Natural Compounds