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

• ChemBase编号: 608768
• 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(Cc1cnccc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C18H17N3O3/c1-21(11-14-6-5-9-19-10-14)18(22)16-12-24-17(20-16)13-23-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
• InChIKey: JIBDOMYARIXIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenoxymethyl)-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(phenoxymethyl)-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-(phenoxymethyl)-N-(3-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): 1.673475
• LogD (pH = 7.4): 1.7447393
• Log P: 1.745749
• 摩尔折射率: 88.1257 cm^3
• 极化性: 33.64668 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: -2.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6