8,10,10-trimethyl-10a-[(E)-2-(4-methylphenyl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 210249
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(cc1)C
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc(cc1)C)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C23H26N2O/c1-16-5-8-18(9-6-16)11-13-23-22(3,4)19-15-17(2)7-10-20(19)25(23)14-12-21(26)24-23/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+
• InChIKey: NTKPPAJORJYSNA-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: 8,10,10-trimethyl-10a-[(E)-2-(4-methylphenyl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 8,10,10-trimethyl-10a-[(E)-2-(4-methylphenyl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164266159
• PubChem CID: 6216820

理论计算性质

• Acid pKa: 11.428128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7457724
• LogD (pH = 7.4): 5.745737
• Log P: 5.745773
• 摩尔折射率: 108.0586 cm^3
• 极化性: 40.775566 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 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