2-(3-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 755142
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C19H19N3O4/c1-13-5-3-6-14(21-13)10-20-19(23)17-11-26-18(22-17)12-25-16-8-4-7-15(9-16)24-2/h3-9,11H,10,12H2,1-2H3,(H,20,23)
• InChIKey: AAVUIQBOJLRCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.078538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4909003
• LogD (pH = 7.4): 1.5760314
• Log P: 1.5772437
• 摩尔折射率: 93.7615 cm^3
• 极化性: 36.10902 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: 2.38
• LOG S: -4.24
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6