2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide

• ChemBase编号: 524961
• 分子式: C16H16N4O4S
• 平均质量: 360.38764
• 单一同位素质量: 360.08922601
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1sc(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CNC(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H16N4O4S/c1-24-10-4-2-3-9(5-10)15-18-8-11(25-15)7-17-13(21)6-12-14(22)20-16(23)19-12/h2-5,8,12H,6-7H2,1H3,(H,17,21)(H2,19,20,22,23)
• InChIKey: AFVOGNORPZPQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.621824
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.27603137
• LogD (pH = 7.4): 0.27369863
• Log P: 0.2762696
• 摩尔折射率: 99.4642 cm^3
• 极化性: 34.94425 Å^3
• 极化表面积: 109.42 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: 3
• Log P: 0.39
• LOG S: -2.16
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6