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

• ChemBase编号: 786157
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1cc(on1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C13H18N4O4/c1-2-3-8-6-9(21-17-8)7-14-11(18)5-4-10-12(19)16-13(20)15-10/h6,10H,2-5,7H2,1H3,(H,14,18)(H2,15,16,19,20)
• InChIKey: ZMSRCMHPFMACTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.623283
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.53241456
• LogD (pH = 7.4): -0.534939
• Log P: -0.53237915
• 摩尔折射率: 72.8008 cm^3
• 极化性: 27.709269 Å^3
• 极化表面积: 113.33 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: -1.23
• LOG S: -1.61
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 7