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

• ChemBase编号: 704272
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C17H21ClN2O4/c1-17(2,3)10-19-16(21)14-8-12(24-20-14)9-23-15-6-5-11(22-4)7-13(15)18/h5-8H,9-10H2,1-4H3,(H,19,21)
• InChIKey: FWCJWIFVUPSZGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.174218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3534381
• LogD (pH = 7.4): 3.353432
• Log P: 3.3534384
• 摩尔折射率: 91.4667 cm^3
• 极化性: 34.95328 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7