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

• ChemBase编号: 667021
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H18N4O4S/c1-25-13-5-3-2-4-11(13)16-19-9-10(26-16)8-18-14(22)7-6-12-15(23)21-17(24)20-12/h2-5,9,12H,6-8H2,1H3,(H,18,22)(H2,20,21,23,24)
• InChIKey: PRVMCICMLQHYBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5647748
• LogD (pH = 7.4): 0.5624371
• Log P: 0.5649308
• 摩尔折射率: 104.2192 cm^3
• 极化性: 36.777325 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.36
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 7