N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 666141
• 分子式: C12H15N5O5
• 平均质量: 309.278
• 单一同位素质量: 309.10731861
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NCCOc1nonc1C
• InChI: InChI=1S/C12H15N5O5/c1-6-8(10(19)15-12(20)14-6)5-9(18)13-3-4-21-11-7(2)16-22-17-11/h3-5H2,1-2H3,(H,13,18)(H2,14,15,19,20)
• InChIKey: RHWJMKXHBJBXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.937994
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7579005
• LogD (pH = 7.4): -1.759127
• Log P: -1.7578849
• 摩尔折射率: 74.9586 cm^3
• 极化性: 27.413141 Å^3
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.4
• 极化表面积: 142.97 Å^2
• 可自由旋转的化学键: 6