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

• ChemBase编号: 208811
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C)OC
• InChI: InChI=1S/C24H28N2O3/c1-16-6-8-20-19(14-16)23(2,3)24(25-22(27)11-13-26(20)24)12-10-17-15-18(28-4)7-9-21(17)29-5/h6-10,12,14-15H,11,13H2,1-5H3,(H,25,27)/b12-10+
• InChIKey: FIBWLORJVGAWRX-ZRDIBKRKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264721
• PubChem CID: 6216656

理论计算性质

• Acid pKa: 11.018071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.917008
• LogD (pH = 7.4): 4.9169164
• Log P: 4.917009
• 摩尔折射率: 115.9438 cm^3
• 极化性: 44.01523 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 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