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

• ChemBase编号: 843762
• 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)NCc1c(cncc1)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C19H19N3O4/c1-13-9-20-7-6-14(13)10-21-19(23)17-11-26-18(22-17)12-25-16-5-3-4-15(8-16)24-2/h3-9,11H,10,12H2,1-2H3,(H,21,23)
• InChIKey: QEDLBLGZYMQDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.167075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6020863
• LogD (pH = 7.4): 1.872456
• Log P: 1.877823
• 摩尔折射率: 94.7334 cm^3
• 极化性: 36.107933 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: 2.33
• LOG S: -3.76
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6