2-(4-fluorophenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 723880
• 分子式: C14H15FN2O3S
• 平均质量: 310.3439032
• 单一同位素质量: 310.07874157
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O3S/c1-21-7-6-16-14(18)12-8-20-13(17-12)9-19-11-4-2-10(15)3-5-11/h2-5,8H,6-7,9H2,1H3,(H,16,18)
• InChIKey: NPSJAYKGKVXNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-[2-(methylthio)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.207288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9503431
• LogD (pH = 7.4): 1.9503373
• Log P: 1.9503433
• 摩尔折射率: 78.1156 cm^3
• 极化性: 29.60826 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: 2.43
• LOG S: -4.15
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6