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

• ChemBase编号: 519691
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H21N3O4/c1-3-15-7-8-17(22-11-15)12-23-21(26)20-10-19(28-24-20)13-27-18-6-4-5-16(9-18)14(2)25/h4-11H,3,12-13H2,1-2H3,(H,23,26)
• InChIKey: WXEJNTBDOBDQNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.057021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3390827
• LogD (pH = 7.4): 2.3879988
• Log P: 2.388671
• 摩尔折射率: 104.0349 cm^3
• 极化性: 39.163456 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.36
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7