10a-[(E)-2-{3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 210565
• 分子式: C32H36N2O3
• 平均质量: 496.63984
• 单一同位素质量: 496.27259302
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(OCc2ccc(cc2)C)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCc1ccc(cc1)C)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C32H36N2O3/c1-6-36-29-20-24(12-14-28(29)37-21-25-10-7-22(2)8-11-25)15-17-32-31(4,5)26-19-23(3)9-13-27(26)34(32)18-16-30(35)33-32/h7-15,17,19-20H,6,16,18,21H2,1-5H3,(H,33,35)/b17-15+
• InChIKey: BLARYILBACIVDQ-BMRADRMJSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-{3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164266475
• PubChem CID: 6216869

理论计算性质

• Acid pKa: 10.995311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.51171
• LogD (pH = 7.4): 7.511614
• Log P: 7.5117116
• 摩尔折射率: 150.3462 cm^3
• 极化性: 57.232067 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 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