5-[2-(methylsulfanyl)phenoxymethyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 538160
• 分子式: C18H18N2O3S2
• 平均质量: 374.47712
• 单一同位素质量: 374.07588445
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1sc(cc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C18H18N2O3S2/c1-12-7-8-14(25-12)10-19-18(21)15-9-13(23-20-15)11-22-16-5-3-4-6-17(16)24-2/h3-9H,10-11H2,1-2H3,(H,19,21)
• InChIKey: MMEJXENVMXIAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-[(5-methylthiophen-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.053018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.196193
• LogD (pH = 7.4): 4.1961846
• Log P: 4.196193
• 摩尔折射率: 101.3741 cm^3
• 极化性: 38.03371 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.24
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6