2-(2-methoxy-4-methylphenoxymethyl)-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 831303
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H19N3O4/c1-13-5-6-16(17(8-13)24-2)25-12-18-22-15(11-26-18)19(23)21-10-14-4-3-7-20-9-14/h3-9,11H,10,12H2,1-2H3,(H,21,23)
• InChIKey: FXVSDOMYQXDFPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.130505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8052955
• LogD (pH = 7.4): 1.8768023
• Log P: 1.877823
• 摩尔折射率: 94.7334 cm^3
• 极化性: 36.108624 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.03
• LOG S: -4.07
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6