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

• ChemBase编号: 613978
• 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)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCc1ccncc1C
• InChI: InChI=1S/C18H17N3O3/c1-13-9-19-8-7-14(13)10-20-18(22)16-11-24-17(21-16)12-23-15-5-3-2-4-6-15/h2-9,11H,10,12H2,1H3,(H,20,22)
• InChIKey: ITDABHPZVNKDOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.9
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 88.2702 cm^3
• 极化性: 33.571705 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
• Acid pKa: 12.167075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7597575
• LogD (pH = 7.4): 2.0301273
• Log P: 2.0354943