9a-[(E)-2-[4-(heptyloxy)-3-methoxyphenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 203229
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCCCC)OC
• Canonical SMILES: CCCCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C28H36N2O3/c1-5-6-7-8-11-18-33-24-15-14-21(19-25(24)32-4)16-17-28-27(2,3)22-12-9-10-13-23(22)30(28)20-26(31)29-28/h9-10,12-17,19H,5-8,11,18,20H2,1-4H3,(H,29,31)/b17-16+
• InChIKey: GMLLHNJKYTUSNS-WUKNDPDISA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-[4-(heptyloxy)-3-methoxyphenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-[4-(heptyloxy)-3-methoxyphenyl]ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164259139
• PubChem CID: 5912978

理论计算性质

• Acid pKa: 10.723943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.8241777
• LogD (pH = 7.4): 6.8239975
• Log P: 6.82418
• 摩尔折射率: 133.8798 cm^3
• 极化性: 51.4679 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