5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 833255
• 分子式: C14H14ClFN2O3S
• 平均质量: 344.7889632
• 单一同位素质量: 344.03976922
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H14ClFN2O3S/c1-22-5-4-17-14(19)12-7-10(21-18-12)8-20-13-3-2-9(16)6-11(13)15/h2-3,6-7H,4-5,8H2,1H3,(H,17,19)
• InChIKey: YPEQCRTVYCTMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(methylthio)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8238766
• LogD (pH = 7.4): 2.8238702
• Log P: 2.8238766
• 摩尔折射率: 84.2035 cm^3
• 极化性: 31.580101 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: 2.97
• LOG S: -5.37
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6