2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide

• ChemBase编号: 590354
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(CCSc1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)CCNC1=O)CCSc1ccc(cc1)C
• InChI: InChI=1S/C17H23N3O3S/c1-3-19(10-11-24-14-6-4-13(2)5-7-14)16(22)12-20-15(21)8-9-18-17(20)23/h4-7H,3,8-12H2,1-2H3,(H,18,23)
• InChIKey: TUOVLFBWKFTSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-ethyl-N-{2-[(4-methylphenyl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.392413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1693431
• LogD (pH = 7.4): 1.1693426
• Log P: 1.1693431
• 摩尔折射率: 95.1833 cm^3
• 极化性: 36.472916 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7