N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 786782
• 分子式: C14H15ClN2O3
• 平均质量: 294.7335
• 单一同位素质量: 294.07712003
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CCO)ncoc1C
• Canonical SMILES: OCCN(C(=O)c1ncoc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C14H15ClN2O3/c1-10-13(16-9-20-10)14(19)17(6-7-18)8-11-4-2-3-5-12(11)15/h2-5,9,18H,6-8H2,1H3
• InChIKey: IIKBGGWFCOKECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.436957
• LogD (pH = 7.4): 1.436957
• Log P: 1.436957
• 摩尔折射率: 76.1266 cm^3
• 极化性: 28.598778 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.93
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5