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

• ChemBase编号: 379052
• 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)NCc1ncccc1C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCc1ncccc1C
• InChI: InChI=1S/C18H17N3O3/c1-13-6-5-9-19-15(13)10-20-18(22)16-11-24-17(21-16)12-23-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3,(H,20,22)
• InChIKey: MUAMPUVOCLLKCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.085791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0590584
• LogD (pH = 7.4): 2.116175
• Log P: 2.1169662
• 摩尔折射率: 87.748 cm^3
• 极化性: 33.572773 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.24
• LOG S: -4.16
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6