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

• ChemBase编号: 711165
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H17N5O4/c1-11-8-22(17(25)18-15(11)24)10-14(23)21(2)9-13-19-20-16(26-13)12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3,(H,18,24,25)
• InChIKey: HSJMBJQWPKGCCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31383562
• LogD (pH = 7.4): -0.3148957
• Log P: -0.3138221
• 摩尔折射率: 102.8901 cm^3
• 极化性: 35.02263 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: -0.47
• LOG S: -2.7
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 5