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

• ChemBase编号: 203666
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cccc2)cc(c1OC)OC
• InChI: InChI=1S/C24H28N2O4/c1-23(2)17-8-6-7-9-18(17)26-13-11-21(27)25-24(23,26)12-10-16-14-19(28-3)22(30-5)20(15-16)29-4/h6-10,12,14-15H,11,13H2,1-5H3,(H,25,27)/b12-10+
• InChIKey: OJPZBAJQPGWLEI-ZRDIBKRKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259576
• PubChem CID: 5869751

理论计算性质

• Acid pKa: 10.837139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2459145
• LogD (pH = 7.4): 4.2457757
• Log P: 4.2459164
• 摩尔折射率: 117.3658 cm^3
• 极化性: 44.769882 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