5-(3-acetylphenoxymethyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 468994
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)CCn1cccn1
• InChI: InChI=1S/C20H22N4O4/c1-14(7-10-24-9-4-8-21-24)22-20(26)19-12-18(28-23-19)13-27-17-6-3-5-16(11-17)15(2)25/h3-6,8-9,11-12,14H,7,10,13H2,1-2H3,(H,22,26)
• InChIKey: LLFZJWNSHAESCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.304259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5483879
• LogD (pH = 7.4): 1.5485176
• Log P: 1.5485241
• 摩尔折射率: 114.7358 cm^3
• 极化性: 38.816105 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.88
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 9