3-[(2-fluorophenyl)formamido]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 673169
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O3/c1-11(2)17-20-14(21-25-17)10-22(3)15(23)8-9-19-16(24)12-6-4-5-7-13(12)18/h4-7,11H,8-10H2,1-3H3,(H,19,24)
• InChIKey: NMQXETSHZHFYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: 2-fluoro-N-{3-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9379456
• LogD (pH = 7.4): 1.9379451
• Log P: 1.9379456
• 摩尔折射率: 91.0306 cm^3
• 极化性: 33.51402 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.09
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7