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

• ChemBase编号: 775206
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: n1c(noc1CN(C(=O)CCNC(=O)c1ccc(cc1)F)C)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C19H18FN5O3/c1-25(12-16-23-18(24-28-16)15-4-2-3-10-21-15)17(26)9-11-22-19(27)13-5-7-14(20)8-6-13/h2-8,10H,9,11-12H2,1H3,(H,22,27)
• InChIKey: GJANSSVKEASUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7489996
• LogD (pH = 7.4): 1.7489998
• Log P: 1.7489998
• 摩尔折射率: 110.087 cm^3
• 极化性: 37.416344 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.83
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7