7,9,9-trimethyl-9a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 207807
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CN2c2c(C3(C)C)cc(cc2)C)cc(c1OC)OC
• InChI: InChI=1S/C24H28N2O4/c1-15-7-8-18-17(11-15)23(2,3)24(25-21(27)14-26(18)24)10-9-16-12-19(28-4)22(30-6)20(13-16)29-5/h7-13H,14H2,1-6H3,(H,25,27)/b10-9+
• InChIKey: JGPFNDXGOVTSQQ-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 7,9,9-trimethyl-9a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: 7,9,9-trimethyl-9a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164263717
• PubChem CID: 6216532

理论计算性质

• Acid pKa: 10.731809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5223227
• LogD (pH = 7.4): 4.5221457
• Log P: 4.522325
• 摩尔折射率: 117.7076 cm^3
• 极化性: 44.691624 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds