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

• ChemBase编号: 314038
• 分子式: C16H19ClN2O4S
• 平均质量: 370.85106
• 单一同位素质量: 370.07540578
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C16H19ClN2O4S/c1-21-15-8-11(17)4-5-14(15)22-10-12-9-13(19-23-12)16(20)18-6-3-7-24-2/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,20)
• InChIKey: GZUCWLKRTJCUOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.27

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.18016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7393706
• LogD (pH = 7.4): 2.7393641
• Log P: 2.7393706
• 摩尔折射率: 95.1617 cm^3
• 极化性: 36.165775 Å^3
• 极化表面积: 73.59 Å^2