9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 210930
• 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)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCC)OCC
• Canonical SMILES: CCCCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C28H36N2O3/c1-6-8-9-16-33-24-13-11-21(18-25(24)32-7-2)14-15-28-27(4,5)22-17-20(3)10-12-23(22)30(28)19-26(31)29-28/h10-15,17-18H,6-9,16,19H2,1-5H3,(H,29,31)/b15-14+
• InChIKey: DDGXZSMULMYAAK-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 9a-[(E)-2-[3-ethoxy-4-(pentyloxy)phenyl]ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164266840
• PubChem CID: 6216951

理论计算性质

• Acid pKa: 10.823409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.80527
• LogD (pH = 7.4): 6.8051267
• Log P: 6.805272
• 摩尔折射率: 134.4676 cm^3
• 极化性: 51.38851 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 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