N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 578627
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C20H21N3O3/c1-3-15-9-10-16(21-11-15)12-23(2)20(24)18-13-26-19(22-18)14-25-17-7-5-4-6-8-17/h4-11,13H,3,12,14H2,1-2H3
• InChIKey: NQGZUSJZSSLOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-2-(phenoxymethyl)-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): 2.7363808
• LogD (pH = 7.4): 2.7845578
• Log P: 2.7852108
• 摩尔折射率: 97.2457 cm^3
• 极化性: 37.24664 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.09
• LOG S: -3.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6