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

• ChemBase编号: 690273
• 分子式: C17H16FN5O4
• 平均质量: 373.3384432
• 单一同位素质量: 373.11863224
• SMILES: n1c(onc1CC)CNC(=O)c1c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: CCc1noc(n1)CNC(=O)c1cnc(nc1O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O4/c1-2-13-21-15(27-23-13)8-20-16(24)12-7-19-14(22-17(12)25)9-26-11-5-3-10(18)4-6-11/h3-7H,2,8-9H2,1H3,(H,20,24)(H,19,22,25)
• InChIKey: BXCXYGJQNSXDIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.546621
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.078593
• LogD (pH = 7.4): 3.0782971
• Log P: 3.0785968
• 摩尔折射率: 93.6017 cm^3
• 极化性: 34.126884 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.11
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 7