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

• ChemBase编号: 575872
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H18N4O5/c1-25-11-4-2-3-10(7-11)14-8-12(26-21-14)9-18-15(22)6-5-13-16(23)20-17(24)19-13/h2-4,7-8,13H,5-6,9H2,1H3,(H,18,22)(H2,19,20,23,24)
• InChIKey: RCYHWOKQWKOZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633028
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.06651862
• LogD (pH = 7.4): 0.064047426
• Log P: 0.06655058
• 摩尔折射率: 90.2088 cm^3
• 极化性: 35.63325 Å^3
• 极化表面积: 122.56 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: 6
• 质子供体: 3
• Log P: -1.39
• LOG S: -1.94
• 极化表面积: 122.56 Å^2
• 可自由旋转的化学键: 7