2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 425424
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CCNC1=O)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c1-20(15(23)11-21-14(22)7-8-18-17(21)24)10-13-9-19-16(25-13)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,18,24)
• InChIKey: OHIAXOBZNQCHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.20827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6691097
• LogD (pH = 7.4): 0.6693332
• Log P: 0.66933674
• 摩尔折射率: 103.0491 cm^3
• 极化性: 36.05727 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.11
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5