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

• ChemBase编号: 209581
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)C)ccc1OCC
• InChI: InChI=1S/C26H32N2O3/c1-6-30-22-11-9-19(17-23(22)31-7-2)12-14-26-25(4,5)20-16-18(3)8-10-21(20)28(26)15-13-24(29)27-26/h8-12,14,16-17H,6-7,13,15H2,1-5H3,(H,27,29)/b14-12+
• InChIKey: STBPUGADWSWTMA-WYMLVPIESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265491
• PubChem CID: 6216754

理论计算性质

• Acid pKa: 10.979943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.630624
• LogD (pH = 7.4): 5.6305237
• Log P: 5.630625
• 摩尔折射率: 125.441 cm^3
• 极化性: 47.701485 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 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