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

• ChemBase编号: 823132
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C19H19N3O4/c1-22(11-14-4-3-9-20-10-14)19(23)17-12-26-18(21-17)13-25-16-7-5-15(24-2)6-8-16/h3-10,12H,11,13H2,1-2H3
• InChIKey: PHDSQZYVJLRLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-methyl-N-(3-pyridinylmethyl)-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): 1.5158037
• LogD (pH = 7.4): 1.5870681
• Log P: 1.5880777
• 摩尔折射率: 94.5889 cm^3
• 极化性: 36.181362 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: 1.15
• LOG S: -1.94
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6