8,10,10-trimethyl-10a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 210239
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)C)cc(c1OC)OC
• InChI: InChI=1S/C25H30N2O4/c1-16-7-8-19-18(13-16)24(2,3)25(26-22(28)10-12-27(19)25)11-9-17-14-20(29-4)23(31-6)21(15-17)30-5/h7-9,11,13-15H,10,12H2,1-6H3,(H,26,28)/b11-9+
• InChIKey: RTCFIHZQIWIXAO-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: 8,10,10-trimethyl-10a-[(E)-2-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164266149
• PubChem CID: 6216817

理论计算性质

• Acid pKa: 10.890855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.759336
• LogD (pH = 7.4): 4.7592134
• Log P: 4.759338
• 摩尔折射率: 122.407 cm^3
• 极化性: 46.533134 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 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