2-(1,2-benzoxazol-3-yl)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]acetamide

• ChemBase编号: 674079
• 分子式: C14H12N4O4
• 平均质量: 300.26948
• 单一同位素质量: 300.08585488
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Cc1noc2c1cccc2
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H12N4O4/c19-12(15-6-8-7-16-14(21)17-13(8)20)5-10-9-3-1-2-4-11(9)22-18-10/h1-4,7H,5-6H2,(H,15,19)(H2,16,17,20,21)
• InChIKey: ZXPURSCRDATBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]acetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]acetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.669361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42496255
• LogD (pH = 7.4): -0.4272363
• Log P: -0.42493343
• 摩尔折射率: 75.322 cm^3
• 极化性: 29.438913 Å^3
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.38
• 极化表面积: 120.85 Å^2
• 可自由旋转的化学键: 4