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

• ChemBase编号: 334073
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H16N4O5/c1-24-11-4-2-3-10(5-11)13-6-12(25-19-13)7-17-14(21)9-20-15(22)8-18-16(20)23/h2-6H,7-9H2,1H3,(H,17,21)(H,18,23)
• InChIKey: ZFWJPVNMVGDFRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.528645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44740433
• LogD (pH = 7.4): -0.44743532
• Log P: -0.44740358
• 摩尔折射率: 85.9058 cm^3
• 极化性: 33.803234 Å^3
• 极化表面积: 113.77 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: 6
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.91
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 6