N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 537648
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: C(=O)(c1c(SC)cccc1)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H17N3O2S/c1-21(18(22)15-5-3-4-6-17(15)24-2)12-14-11-16(20-23-14)13-7-9-19-10-8-13/h3-11H,12H2,1-2H3
• InChIKey: RFNHTQHOOXSQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: N-methyl-2-(methylthio)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7190847
• LogD (pH = 7.4): 2.7238176
• Log P: 2.7238784
• 摩尔折射率: 96.2281 cm^3
• 极化性: 37.362072 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5