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

• ChemBase编号: 753903
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: c1(nonc1C)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C15H17FN4O3/c1-10-13(19-23-18-10)9-20(2)14(21)7-8-17-15(22)11-5-3-4-6-12(11)16/h3-6H,7-9H2,1-2H3,(H,17,22)
• InChIKey: MNJUQOBYBLNJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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): 0.07183008
• LogD (pH = 7.4): 0.0718296
• Log P: 0.07183013
• 摩尔折射率: 81.7016 cm^3
• 极化性: 29.874573 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.01
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6