N-methyl-2-(phenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 569221
• 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)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C18H17N3O3/c1-21(11-14-7-5-6-10-19-14)18(22)16-12-24-17(20-16)13-23-15-8-3-2-4-9-15/h2-10,12H,11,13H2,1H3
• InChIKey: NOZSWYYSOUIYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(phenoxymethyl)-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-(phenoxymethyl)-N-(2-pyridinylmethyl)-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): 1.809535
• LogD (pH = 7.4): 1.8269933
• Log P: 1.8272208
• 摩尔折射率: 87.6035 cm^3
• 极化性: 33.647507 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: 1.06
• LOG S: -2.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6