N-[(4-fluorophenyl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 534937
• 分子式: C20H19FN2O3S
• 平均质量: 386.4398632
• 单一同位素质量: 386.1100417
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN2O3S/c1-23(12-14-7-9-15(21)10-8-14)20(24)17-11-16(26-22-17)13-25-18-5-3-4-6-19(18)27-2/h3-11H,12-13H2,1-2H3
• InChIKey: WXQXEYUWHGOUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-methyl-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.003829
• LogD (pH = 7.4): 4.003829
• Log P: 4.003829
• 摩尔折射率: 104.541 cm^3
• 极化性: 39.115818 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.31
• LOG S: -5.06
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6