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

• ChemBase编号: 771244
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)NC(C1=O)(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C17H19N5O4/c1-17(2)15(24)22(16(25)19-17)10-14(23)21(3)9-12-8-13(20-26-12)11-4-6-18-7-5-11/h4-8H,9-10H2,1-3H3,(H,19,25)
• InChIKey: YREBVPTYVNCRNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.166774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2869931
• LogD (pH = 7.4): -0.28233275
• Log P: -0.28219855
• 摩尔折射率: 91.3896 cm^3
• 极化性: 35.89201 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.15
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5