N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 377721
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C16H20N2O2S/c1-11(2)14-9-15(20-17-14)16(19)18(3)10-12-6-5-7-13(8-12)21-4/h5-9,11H,10H2,1-4H3
• InChIKey: BUVPDVKXWMLINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-methyl-N-[3-(methylthio)benzyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2833667
• LogD (pH = 7.4): 3.2833674
• Log P: 3.2833674
• 摩尔折射率: 87.4137 cm^3
• 极化性: 32.756565 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: 1.7
• LOG S: -2.87
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5