3-fluoro-2-methoxy-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 560970
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: n1c(noc1CN(C(=O)c1c(c(F)ccc1)OC)C)c1ncccc1
• Canonical SMILES: COc1c(F)cccc1C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H15FN4O3/c1-22(17(23)11-6-5-7-12(18)15(11)24-2)10-14-20-16(21-25-14)13-8-3-4-9-19-13/h3-9H,10H2,1-2H3
• InChIKey: GEAPLPGUALNGFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3942816
• LogD (pH = 7.4): 2.3942816
• Log P: 2.3942816
• 摩尔折射率: 99.0473 cm^3
• 极化性: 33.197544 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.09
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5