N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 509488
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: C(=O)(N(Cc1nocc1)C)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C14H16N2O2S/c1-16(10-12-7-8-18-15-12)14(17)9-11-3-5-13(19-2)6-4-11/h3-8H,9-10H2,1-2H3
• InChIKey: ZXZBWJUYIFZQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.050111
• LogD (pH = 7.4): 2.050111
• Log P: 2.050111
• 摩尔折射率: 77.2725 cm^3
• 极化性: 29.361107 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: 1.12
• LOG S: -2.17
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5