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

• ChemBase编号: 185018
• 分子式: C24H28N2O
• 平均质量: 360.49192
• 单一同位素质量: 360.22016353
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc(cc1)C(C)C)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C24H28N2O/c1-17(2)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: HBZYCUSKQBKGEY-FYWRMAATSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240928
• PubChem CID: 5948805

理论计算性质

• Acid pKa: 11.430046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.9639387
• LogD (pH = 7.4): 5.9639034
• Log P: 5.963939
• 摩尔折射率: 112.167 cm^3
• 极化性: 42.700367 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 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