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

• ChemBase编号: 315630
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: n1c(noc1C)CCN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H19FN4O3/c1-11-19-14(20-24-11)8-10-21(2)15(22)7-9-18-16(23)12-5-3-4-6-13(12)17/h3-6H,7-10H2,1-2H3,(H,18,23)
• InChIKey: USZBDHCILQYIGT-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.9430945
• LogD (pH = 7.4): 0.943094
• Log P: 0.94309455
• 摩尔折射率: 86.5286 cm^3
• 极化性: 31.692421 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: 0.09
• LOG S: -3.02
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7