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

• ChemBase编号: 208126
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C23H26N2O3/c1-15-6-9-19-18(12-15)22(2,3)23(24-21(26)14-25(19)23)11-10-16-7-8-17(27-4)13-20(16)28-5/h6-13H,14H2,1-5H3,(H,24,26)/b11-10+
• InChIKey: ZZBMVJIELYWMNY-ZHACJKMWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264036
• PubChem CID: 6216572

理论计算性质

• Acid pKa: 10.860381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6799946
• LogD (pH = 7.4): 4.679863
• Log P: 4.6799965
• 摩尔折射率: 111.2444 cm^3
• 极化性: 42.17214 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 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