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

• ChemBase编号: 377947
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H17ClN2O3/c1-22(11-14-7-5-6-10-16(14)20)19(23)17-12-25-18(21-17)13-24-15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3
• InChIKey: ODUSLWWIKDUXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.567466
• LogD (pH = 7.4): 3.567466
• Log P: 3.567466
• 摩尔折射率: 95.0874 cm^3
• 极化性: 36.422398 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.91
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6