N-[(4-methoxyphenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 338734
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)Cc2ccncc2)ncoc1C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ncoc1C)Cc1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-14-18(21-13-25-14)19(23)22(12-16-7-9-20-10-8-16)11-15-3-5-17(24-2)6-4-15/h3-10,13H,11-12H2,1-2H3
• InChIKey: KFMXHEMKZVLENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(4-methoxybenzyl)-5-methyl-N-(pyridin-4-ylmethyl)-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): 1.7625468
• LogD (pH = 7.4): 1.8705243
• Log P: 1.8721439
• 摩尔折射率: 93.9484 cm^3
• 极化性: 35.409008 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: 0.73
• LOG S: -0.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6