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

• ChemBase编号: 445641
• 分子式: C18H17FN4O4
• 平均质量: 372.3503832
• 单一同位素质量: 372.12338326
• SMILES: C(=O)(c1c(nc(nc1)COc1ccc(F)cc1)O)N(C(c1nocc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C18H17FN4O4/c1-11(15-7-8-27-22-15)23(2)18(25)14-9-20-16(21-17(14)24)10-26-13-5-3-12(19)4-6-13/h3-9,11H,10H2,1-2H3,(H,20,21,24)
• InChIKey: PURSVMUWFDDLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.561699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3082542
• LogD (pH = 7.4): 3.3079674
• Log P: 3.3082583
• 摩尔折射率: 94.7177 cm^3
• 极化性: 35.010883 Å^3
• 极化表面积: 101.58 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.25
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6