2,3,5,6-tetramethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 367804
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1CNC(=O)c1c(c(cc(c1C)C)C)C)c1cnccc1
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-11-8-12(2)14(4)17(13(11)3)19(24)21-10-16-22-18(23-25-16)15-6-5-7-20-9-15/h5-9H,10H2,1-4H3,(H,21,24)
• InChIKey: FFXQACWFNVTEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 2,3,5,6-tetramethyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.276949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8141465
• LogD (pH = 7.4): 3.8198495
• Log P: 3.8199227
• 摩尔折射率: 108.0078 cm^3
• 极化性: 36.14762 Å^3

Provided by Chembridge

• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.48