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

• ChemBase编号: 481092
• 分子式: C15H14N4O4
• 平均质量: 314.29606
• 单一同位素质量: 314.10150495
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc2c(o1)cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H14N4O4/c1-19-14(21)9(7-17-15(19)22)6-12(20)16-8-13-18-10-4-2-3-5-11(10)23-13/h2-5,7H,6,8H2,1H3,(H,16,20)(H,17,22)
• InChIKey: QFEFEWPSXXLYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.555933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55074906
• LogD (pH = 7.4): -0.5510444
• Log P: -0.55074495
• 摩尔折射率: 78.8131 cm^3
• 极化性: 31.262875 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 0.86
• LOG S: -2.23
• 极化表面积: 109.99 Å^2
• 可自由旋转的化学键: 4