N-methyl-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)acetamide

• ChemBase编号: 413064
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C15H17N3O4S/c1-16-14(19)8-17-15(20)11-7-10(22-18-11)9-21-12-5-3-4-6-13(12)23-2/h3-7H,8-9H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: QKPKINWNOPFYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)acetamide
• IUPAC传统名: N-methyl-2-({5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazol-3-yl}formamido)acetamide
• 别名: N-[2-(methylamino)-2-oxoethyl]-5-{[2-(methylthio)phenoxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.125775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8076947
• LogD (pH = 7.4): 0.8076875
• Log P: 0.8076948
• 摩尔折射率: 87.6188 cm^3
• 极化性: 32.966003 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.89
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7