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

• ChemBase编号: 577038
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: n1c(cc(o1)CN(C(=O)Cc1cc(SC)ccc1)C)c1ccccc1
• Canonical SMILES: CSc1cccc(c1)CC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H20N2O2S/c1-22(20(23)12-15-7-6-10-18(11-15)25-2)14-17-13-19(21-24-17)16-8-4-3-5-9-16/h3-11,13H,12,14H2,1-2H3
• InChIKey: YFQCQMGQWFRAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9217157
• LogD (pH = 7.4): 3.921716
• Log P: 3.921716
• 摩尔折射率: 102.4364 cm^3
• 极化性: 40.330067 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.09
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6