10a-[(E)-2-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202374
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(cc1)OCC=C)OC
• Canonical SMILES: C=CCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H28N2O3/c1-5-16-30-21-11-10-18(17-22(21)29-4)12-14-25-24(2,3)19-8-6-7-9-20(19)27(25)15-13-23(28)26-25/h5-12,14,17H,1,13,15-16H2,2-4H3,(H,26,28)/b14-12+
• InChIKey: LYYNZZYEUHLQJL-WYMLVPIESA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258284
• PubChem CID: 5822794

理论计算性质

• Acid pKa: 10.91184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.134836
• LogD (pH = 7.4): 5.1347194
• Log P: 5.1348376
• 摩尔折射率: 120.0653 cm^3
• 极化性: 45.697536 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