N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 686292
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-14-9-15(2)21-16(10-14)11-23(3)20(24)18-12-26-19(22-18)13-25-17-7-5-4-6-8-17/h4-10,12H,11,13H2,1-3H3
• InChIKey: QVOPRVCEPIZCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1150298
• LogD (pH = 7.4): 2.4649892
• Log P: 2.4720123
• 摩尔折射率: 97.2362 cm^3
• 极化性: 37.170567 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.18
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6