2-(phenoxymethyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 387863
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H19N3O3/c1-14(10-15-6-5-9-20-11-15)21-19(23)17-12-25-18(22-17)13-24-16-7-3-2-4-8-16/h2-9,11-12,14H,10,13H2,1H3,(H,21,23)
• InChIKey: COZXAKJLSVYOSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1367612
• LogD (pH = 7.4): 2.2260048
• Log P: 2.2273092
• 摩尔折射率: 92.4028 cm^3
• 极化性: 35.486015 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.88
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7