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

• ChemBase编号: 779041
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C21H23N3O4/c1-14-5-6-18(19(9-14)26-4)27-13-20-23-17(12-28-20)21(25)24(3)11-16-7-8-22-10-15(16)2/h5-10,12H,11,13H2,1-4H3
• InChIKey: OOCXSIGXPLGTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3393266
• LogD (pH = 7.4): 2.609564
• Log P: 2.6149204
• 摩尔折射率: 104.6713 cm^3
• 极化性: 39.704163 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6