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

• ChemBase编号: 345174
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O4/c1-14(11-17-5-3-4-10-22-17)23-21(26)20-12-19(28-24-20)13-27-18-8-6-16(7-9-18)15(2)25/h3-10,12,14H,11,13H2,1-2H3,(H,23,26)
• InChIKey: BOCINXRVEIALQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0409892
• LogD (pH = 7.4): 2.0836892
• Log P: 2.0842688
• 摩尔折射率: 103.5109 cm^3
• 极化性: 39.239914 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: 1.98
• LOG S: -4.68
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8