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

• ChemBase编号: 356030
• 分子式: C17H21ClN2O3S
• 平均质量: 368.87824
• 单一同位素质量: 368.09614122
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C17H21ClN2O3S/c1-11-7-13(8-12(2)16(11)18)22-10-14-9-15(20-23-14)17(21)19-5-4-6-24-3/h7-9H,4-6,10H2,1-3H3,(H,19,21)
• InChIKey: ZWQSHUZYGZJXNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9238846
• LogD (pH = 7.4): 3.9238782
• Log P: 3.9238846
• 摩尔折射率: 98.7809 cm^3
• 极化性: 37.127014 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.26
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7