N-ethyl-3,5-difluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 795193
• 分子式: C13H14F2N4O3
• 平均质量: 312.2720664
• 单一同位素质量: 312.10339677
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)ncc(cc1F)F
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ncc(cc1F)F)CC
• InChI: InChI=1S/C13H14F2N4O3/c1-3-19(6-11-17-10(7-21-2)18-22-11)13(20)12-9(15)4-8(14)5-16-12/h4-5H,3,6-7H2,1-2H3
• InChIKey: MFTOOPSHLBVFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,5-difluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-3,5-difluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-2-carboxamide
• 别名: N-ethyl-3,5-difluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0142112
• LogD (pH = 7.4): 1.0142112
• Log P: 1.0142112
• 摩尔折射率: 73.2158 cm^3
• 极化性: 26.564615 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.52
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6