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

• ChemBase编号: 203072
• 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)cccc3)CCC(=O)N2)/C=C/c1cc(c(OCC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(C)C)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C26H32N2O3/c1-18(2)17-31-22-11-10-19(16-23(22)30-5)12-14-26-25(3,4)20-8-6-7-9-21(20)28(26)15-13-24(29)27-26/h6-12,14,16,18H,13,15,17H2,1-5H3,(H,27,29)/b14-12+
• InChIKey: PTYSUWXYPSLCGS-WYMLVPIESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258982
• PubChem CID: 6061302

理论计算性质

• Acid pKa: 10.886773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.647889
• LogD (pH = 7.4): 5.6477656
• Log P: 5.647891
• 摩尔折射率: 124.6468 cm^3
• 极化性: 47.780617 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