2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methoxy)phenyl]acetamide

• ChemBase编号: 588401
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: n1c(oc(c1COc1ccc(CC(=O)N)cc1)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)COc1ccc(cc1)CC(=O)N)C
• InChI: InChI=1S/C20H20N2O3S/c1-13-18(12-24-16-7-3-14(4-8-16)11-19(21)23)22-20(25-13)15-5-9-17(26-2)10-6-15/h3-10H,11-12H2,1-2H3,(H2,21,23)
• InChIKey: BZFOBXVKBJTKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methoxy)phenyl]acetamide
• IUPAC传统名: 2-[4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methoxy)phenyl]acetamide
• 别名: 2-[4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methoxy)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.381807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2467628
• LogD (pH = 7.4): 3.2467654
• Log P: 3.2467654
• 摩尔折射率: 113.461 cm^3
• 极化性: 40.227364 Å^3
• 极化表面积: 78.35 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: 3.47
• LOG S: -4.85
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7