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

• ChemBase编号: 552344
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c1(nc(on1)CCNC(=O)CCNC(=O)c1c(F)cccc1)c1ncccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H18FN5O3/c20-14-6-2-1-5-13(14)19(27)23-11-8-16(26)22-12-9-17-24-18(25-28-17)15-7-3-4-10-21-15/h1-7,10H,8-9,11-12H2,(H,22,26)(H,23,27)
• InChIKey: IEQCPSIWPPSTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7041932
• LogD (pH = 7.4): 1.7041928
• Log P: 1.7041932
• 摩尔折射率: 109.8897 cm^3
• 极化性: 37.41915 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.58
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 8