N-(2-{[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidin-5-yl]formamido}ethyl)acetamide

• ChemBase编号: 405023
• 分子式: C16H17FN4O4
• 平均质量: 348.3289832
• 单一同位素质量: 348.12338326
• SMILES: c1(c(nc(nc1)COc1ccc(F)cc1)O)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cnc(nc1O)COc1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O4/c1-10(22)18-6-7-19-15(23)13-8-20-14(21-16(13)24)9-25-12-4-2-11(17)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,18,22)(H,19,23)(H,20,21,24)
• InChIKey: LMRKXUUCQWRURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidin-5-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[2-(4-fluorophenoxymethyl)-4-hydroxypyrimidin-5-yl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.571954
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2783707
• LogD (pH = 7.4): 1.278091
• Log P: 1.2783744
• 摩尔折射率: 87.1883 cm^3
• 极化性: 32.50219 Å^3
• 极化表面积: 113.44 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: 6
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.22
• 极化表面积: 113.44 Å^2
• 可自由旋转的化学键: 7