2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(2-methanesulfonylethyl)benzamide

• ChemBase编号: 585616
• 分子式: C14H17N3O5S
• 平均质量: 339.36688
• 单一同位素质量: 339.08889166
• SMILES: C1(=O)N(c2c(C(=O)NCCS(=O)(=O)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H17N3O5S/c1-23(21,22)9-7-15-13(19)10-4-2-3-5-11(10)17-8-6-12(18)16-14(17)20/h2-5H,6-9H2,1H3,(H,15,19)(H,16,18,20)
• InChIKey: UNNVKMTVNWGVRR-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-methanesulfonylethyl)benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-(2-methanesulfonylethyl)benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[2-(methylsulfonyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5775654
• LogD (pH = 7.4): -1.5776454
• Log P: -1.5775644
• 摩尔折射率: 82.4623 cm^3
• 极化性: 32.060246 Å^3
• 极化表面积: 112.65 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: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.99
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 5