N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 566460
• 分子式: C14H19N5O5
• 平均质量: 337.33116
• 单一同位素质量: 337.13861873
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C14H19N5O5/c1-4-18(6-11-15-10(8-23-3)17-24-11)12(20)7-19-5-9(2)13(21)16-14(19)22/h5H,4,6-8H2,1-3H3,(H,16,21,22)
• InChIKey: SEEDQVNVKDVMRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44999364
• LogD (pH = 7.4): -0.45105672
• Log P: -0.44998005
• 摩尔折射率: 83.3054 cm^3
• 极化性: 31.114046 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.73
• 极化表面积: 123.32 Å^2
• 可自由旋转的化学键: 7