2-(4-fluorophenoxymethyl)-4-hydroxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 584125
• 分子式: C16H14FN5O4
• 平均质量: 359.3118632
• 单一同位素质量: 359.10298217
• SMILES: c1(c(nc(nc1)COc1ccc(F)cc1)O)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C16H14FN5O4/c1-9-21-22-14(26-9)7-19-15(23)12-6-18-13(20-16(12)24)8-25-11-4-2-10(17)3-5-11/h2-6H,7-8H2,1H3,(H,19,23)(H,18,20,24)
• InChIKey: YBWKLVFLVNRDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.549227
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2187036
• LogD (pH = 7.4): 1.2184095
• Log P: 1.2187076
• 摩尔折射率: 89.1006 cm^3
• 极化性: 32.31157 Å^3
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.55
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6