N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 579856
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CCO)cc(no1)CC(C)C
• Canonical SMILES: OCCN(C(=O)c1onc(c1)CC(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-12(2)9-14-10-16(23-19-14)17(22)20(7-8-21)11-13-5-3-4-6-15(13)18/h3-6,10,12,21H,7-9,11H2,1-2H3
• InChIKey: LCBYDXVFUVUPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7576935
• LogD (pH = 7.4): 2.7576942
• Log P: 2.7576942
• 摩尔折射率: 90.327 cm^3
• 极化性: 34.088856 Å^3
• 极化表面积: 66.57 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: 1.85
• LOG S: -3.24
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7