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

• ChemBase编号: 335209
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C18H18N4O4/c1-11-7-14(21-20-11)9-19-18(24)17-8-16(26-22-17)10-25-15-5-3-13(4-6-15)12(2)23/h3-8H,9-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: RJTKLYBTDZYDMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.016834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1519337
• LogD (pH = 7.4): 1.1520873
• Log P: 1.1520988
• 摩尔折射率: 95.3867 cm^3
• 极化性: 35.074562 Å^3
• 极化表面积: 110.11 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: 2
• Log P: 0.54
• LOG S: -2.24
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 7