2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

• ChemBase编号: 616647
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: C1(=O)N(c2c(C(=O)NC(c3ncn[nH]3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H16N6O3/c1-9(13-16-8-17-20-13)18-14(23)10-4-2-3-5-11(10)21-7-6-12(22)19-15(21)24/h2-5,8-9H,6-7H2,1H3,(H,18,23)(H,16,17,20)(H,19,22,24)
• InChIKey: VNZYGXDSRSNNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.22285
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27404904
• LogD (pH = 7.4): -0.33244362
• Log P: -0.27318868
• 摩尔折射率: 85.6899 cm^3
• 极化性: 31.522669 Å^3
• 极化表面积: 120.08 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: 3
• Log P: -0.4
• LOG S: -2.56
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4