5-(2-methoxy-4-methylphenoxymethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 576857
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H19N3O4/c1-13-3-4-17(18(9-13)24-2)25-12-15-10-16(22-26-15)19(23)21-11-14-5-7-20-8-6-14/h3-10H,11-12H2,1-2H3,(H,21,23)
• InChIKey: MMWYXAIMAADPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-(4-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.122486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0376277
• LogD (pH = 7.4): 2.1456833
• Log P: 2.1473117
• 摩尔折射率: 96.0165 cm^3
• 极化性: 36.11259 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: 2.04
• LOG S: -4.47
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6