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

• ChemBase编号: 355790
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2cc(no2)CC(C)C)cc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O)C
• InChI: InChI=1S/C18H20N4O4/c1-11(2)7-13-8-15(26-21-13)9-19-17(24)12-3-5-14(6-4-12)22-10-16(23)20-18(22)25/h3-6,8,11H,7,9-10H2,1-2H3,(H,19,24)(H,20,23,25)
• InChIKey: WUXBICLTYOSQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0781238
• LogD (pH = 7.4): 1.0690478
• Log P: 1.0782439
• 摩尔折射率: 93.9956 cm^3
• 极化性: 35.149998 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6