2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 647253
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cc(SC)ccc1)C)C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-17(10-11-6-5-7-12(8-11)23-4)14(20)9-13-15(21)19(3)16(22)18(13)2/h5-8,13H,9-10H2,1-4H3
• InChIKey: RDLQXEKKESUBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[3-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.183076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91718376
• LogD (pH = 7.4): 0.9171837
• Log P: 0.91718376
• 摩尔折射率: 90.3559 cm^3
• 极化性: 34.70848 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5