2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl}acetic acid

• ChemBase编号: 122124
• 分子式: C21H22N2O5S
• 平均质量: 414.47478
• 单一同位素质量: 414.12494281
• SMILES: N1(C(=S)N(C(C1=O)CC(=O)O)CCc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(CCN2C(CC(=O)O)C(=O)N(C2=S)c2ccccc2)ccc1OC
• InChI: InChI=1S/C21H22N2O5S/c1-27-17-9-8-14(12-18(17)28-2)10-11-22-16(13-19(24)25)20(26)23(21(22)29)15-6-4-3-5-7-15/h3-9,12,16H,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: SKDRDVSMHLYULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl}acetic acid
• IUPAC传统名: {3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl}acetic acid
• 别名: 2-(3-(3,4-dimethoxyphenethyl)-5-oxo-1-phenyl-2-thioxoimidazolidin-4-yl)acetic acid

登记号

• PubChem SID: 162216477
• PubChem CID: 16394802

理论计算性质

• Acid pKa: 4.011082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.670859
• LogD (pH = 7.4): 0.01702457
• Log P: 3.1697037
• 摩尔折射率: 111.4313 cm^3
• 极化性: 43.4192 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true