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

• ChemBase编号: 512432
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-14-6-5-7-15(10-14)11-20-19(22)17-12-24-18(21-17)13-23-16-8-3-2-4-9-16/h2-10,12H,11,13H2,1H3,(H,20,22)
• InChIKey: VCVRCYPTHVBXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2531667
• LogD (pH = 7.4): 3.2531605
• Log P: 3.2531667
• 摩尔折射率: 90.4271 cm^3
• 极化性: 34.456142 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.79
• LOG S: -4.78
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6