5-(2,6-dimethylphenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 578799
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C16H20N2O3S/c1-11-5-4-6-12(2)15(11)20-10-13-9-14(18-21-13)16(19)17-7-8-22-3/h4-6,9H,7-8,10H2,1-3H3,(H,17,19)
• InChIKey: PAUSQQLEZVIGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[2-(methylsulfanyl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[2-(methylthio)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1039727
• LogD (pH = 7.4): 3.1039662
• Log P: 3.1039727
• 摩尔折射率: 89.2647 cm^3
• 极化性: 33.39733 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: 3.16
• LOG S: -5.18
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6