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

• ChemBase编号: 610624
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1noc(c1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C15H22N4O4/c1-9(2)5-11-6-10(17-23-11)8-16-13(20)7-12-14(21)19(4)15(22)18(12)3/h6,9,12H,5,7-8H2,1-4H3,(H,16,20)
• InChIKey: FBHVMNXIOZBNJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.95

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.603643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.035021704
• LogD (pH = 7.4): -0.035020925
• Log P: -0.035020664
• 摩尔折射率: 82.4434 cm^3
• 极化性: 31.354767 Å^3
• 极化表面积: 95.75 Å^2