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

• ChemBase编号: 444240
• 分子式: C16H19ClN2O3S
• 平均质量: 354.85166
• 单一同位素质量: 354.08049116
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C16H19ClN2O3S/c1-10-6-12(7-11(2)15(10)17)21-9-13-8-14(19-22-13)16(20)18-4-5-23-3/h6-8H,4-5,9H2,1-3H3,(H,18,20)
• InChIKey: KQFANVLARNFGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7080173
• LogD (pH = 7.4): 3.708011
• Log P: 3.7080173
• 摩尔折射率: 94.0695 cm^3
• 极化性: 35.29582 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: 4.01
• LOG S: -5.85
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6