N-methyl-2-(methylsulfanyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 567519
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: C(=O)(c1c(SC)cccc1)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H18N2O2S/c1-21(19(22)16-10-6-7-11-18(16)24-2)13-15-12-17(20-23-15)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3
• InChIKey: CYFNKVSLVALLAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9415503
• LogD (pH = 7.4): 3.9415507
• Log P: 3.9415507
• 摩尔折射率: 98.385 cm^3
• 极化性: 38.269352 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.68
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5