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

• ChemBase编号: 202620
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CN2c2c(C3(C)C)cccc2)cc(c1OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-22(2)16-8-6-7-9-17(16)25-14-20(26)24-23(22,25)11-10-15-12-18(27-3)21(29-5)19(13-15)28-4/h6-13H,14H2,1-5H3,(H,24,26)/b11-10+
• InChIKey: BALTZXMGFRLVIO-ZHACJKMWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258530
• PubChem CID: 5928303

理论计算性质

• Acid pKa: 10.674661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.008901
• LogD (pH = 7.4): 4.0086994
• Log P: 4.0089035
• 摩尔折射率: 112.6664 cm^3
• 极化性: 42.928635 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