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

• ChemBase编号: 203051
• 分子式: C29H38N2O3
• 平均质量: 462.62362
• 单一同位素质量: 462.28824309
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCCCCC)OC
• Canonical SMILES: CCCCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C29H38N2O3/c1-5-6-7-8-11-20-34-25-15-14-22(21-26(25)33-4)16-18-29-28(2,3)23-12-9-10-13-24(23)31(29)19-17-27(32)30-29/h9-10,12-16,18,21H,5-8,11,17,19-20H2,1-4H3,(H,30,32)/b18-16+
• InChIKey: ODYLVZFQEUIVDY-FBMGVBCBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258961
• PubChem CID: 5938721

理论计算性质

• Acid pKa: 10.886847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.061191
• LogD (pH = 7.4): 7.061067
• Log P: 7.0611925
• 摩尔折射率: 138.5792 cm^3
• 极化性: 53.31246 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 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