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

• ChemBase编号: 833913
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C18H17N3O3/c22-18(20-11-8-14-6-9-19-10-7-14)16-12-24-17(21-16)13-23-15-4-2-1-3-5-15/h1-7,9-10,12H,8,11,13H2,(H,20,22)
• InChIKey: KDMZTQPAHVTAEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.694439
• LogD (pH = 7.4): 1.808992
• Log P: 1.810734
• 摩尔折射率: 87.984 cm^3
• 极化性: 33.648556 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: 1.92
• LOG S: -4.05
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7