N-[2-(2-chlorophenyl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 552771
• 分子式: C20H19ClN2O3S
• 平均质量: 402.89446
• 单一同位素质量: 402.08049116
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C20H19ClN2O3S/c1-27-19-9-5-4-8-18(19)25-13-15-12-17(23-26-15)20(24)22-11-10-14-6-2-3-7-16(14)21/h2-9,12H,10-11,13H2,1H3,(H,22,24)
• InChIKey: UUDKBTYJPMMBER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.530157
• LogD (pH = 7.4): 4.5301504
• Log P: 4.530157
• 摩尔折射率: 108.9877 cm^3
• 极化性: 41.31514 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.58
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7