2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide

• ChemBase编号: 535977
• 分子式: C16H16N4O4S
• 平均质量: 360.38764
• 单一同位素质量: 360.08922601
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H16N4O4S/c1-24-11-4-2-3-10(5-11)15-18-7-12(25-15)6-17-13(21)9-20-14(22)8-19-16(20)23/h2-5,7H,6,8-9H2,1H3,(H,17,21)(H,19,23)
• InChIKey: FTGMKAAQHFDTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.713318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05077058
• LogD (pH = 7.4): 0.050953228
• Log P: 0.05097666
• 摩尔折射率: 99.9162 cm^3
• 极化性: 34.94425 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.39
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6