5-(4-acetylphenoxymethyl)-N-[(3-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 486877
• 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)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NCc1ccncc1C
• InChI: InChI=1S/C20H19N3O4/c1-13-10-21-8-7-16(13)11-22-20(25)19-9-18(27-23-19)12-26-17-5-3-15(4-6-17)14(2)24/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: RJGOWEWSTCYVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5868937
• LogD (pH = 7.4): 1.8572628
• Log P: 1.8626305
• 摩尔折射率: 99.9561 cm^3
• 极化性: 37.327785 Å^3
• 极化表面积: 94.32 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: 1.99
• LOG S: -4.46
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7