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

• ChemBase编号: 733216
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O4/c21-13(7-6-12-14(22)20-16(23)19-12)17-8-11-9-24-15(18-11)10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,17,21)(H2,19,20,22,23)
• InChIKey: RPEOWZNKUYHPIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.045299355
• LogD (pH = 7.4): -0.04776599
• Log P: -0.045266837
• 摩尔折射率: 92.9507 cm^3
• 极化性: 32.438618 Å^3
• 极化表面积: 113.33 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: -0.47
• LOG S: -2.5
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6