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

• ChemBase编号: 683457
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1nc(no1)c1ccccc1)C)C
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H17N5O4/c1-21(14(23)8-12-9-18-17(25)22(2)16(12)24)10-13-19-15(20-26-13)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,18,25)
• InChIKey: NFXQMBDVHADVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.558013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8952283
• LogD (pH = 7.4): 0.894933
• Log P: 0.8952321
• 摩尔折射率: 103.0719 cm^3
• 极化性: 35.020977 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: 1.62
• LOG S: -3.17
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 5