5-(4-acetylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 502861
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O4/c1-14(24)15-6-8-17(9-7-15)26-13-18-11-19(22-27-18)20(25)23(2)12-16-5-3-4-10-21-16/h3-11H,12-13H2,1-2H3
• InChIKey: SYEXAMXSSPZAKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6366712
• LogD (pH = 7.4): 1.6541295
• Log P: 1.6543571
• 摩尔折射率: 99.2894 cm^3
• 极化性: 37.40307 Å^3
• 极化表面积: 85.53 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: 1.22
• LOG S: -3.29
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7