5-(4-chloro-2-methoxyphenoxymethyl)-N-methyl-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 703160
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)C
• InChI: InChI=1S/C16H19ClN2O4/c1-4-7-19(2)16(20)13-9-12(23-18-13)10-22-14-6-5-11(17)8-15(14)21-3/h5-6,8-9H,4,7,10H2,1-3H3
• InChIKey: QTQBYZLCHLHYMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8341408
• LogD (pH = 7.4): 2.8341408
• Log P: 2.8341408
• 摩尔折射率: 87.4937 cm^3
• 极化性: 33.101185 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7