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

• ChemBase编号: 672819
• 分子式: C15H16N6O3S
• 平均质量: 360.39094
• 单一同位素质量: 360.1004594
• SMILES: C1(=O)N(c2c(C(=O)NCCSc3[nH]nnc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H16N6O3S/c22-12-5-7-21(15(24)18-12)11-4-2-1-3-10(11)14(23)16-6-8-25-13-9-17-20-19-13/h1-4,9H,5-8H2,(H,16,23)(H,17,19,20)(H,18,22,24)
• InChIKey: CYTUANPVYCWLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.59103 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.5637584
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.07805001
• LogD (pH = 7.4): -0.2940414
• Log P: -0.07440511
• 摩尔折射率: 92.7437 cm^3

Provided by Chembridge

• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.96