9a-[(E)-2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 209712
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(OCC(=C)C)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CN2c2c(C3(C)C)cc(cc2)C)ccc1OCC(=C)C
• InChI: InChI=1S/C26H30N2O3/c1-17(2)16-31-22-10-8-19(14-23(22)30-6)11-12-26-25(4,5)20-13-18(3)7-9-21(20)28(26)15-24(29)27-26/h7-14H,1,15-16H2,2-6H3,(H,27,29)/b12-11+
• InChIKey: QOFJPCHQBQMWEG-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 9a-[(E)-2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]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-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164265622
• PubChem CID: 6216765

理论计算性质

• Acid pKa: 10.806927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6546054
• LogD (pH = 7.4): 5.6544566
• Log P: 5.6546073
• 摩尔折射率: 124.6891 cm^3
• 极化性: 47.461758 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