5-(2-methoxyphenoxymethyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 652771
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1oncc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1ccno1
• InChI: InChI=1S/C16H16N4O4/c1-22-14-4-2-3-5-15(14)23-10-11-8-13(20-19-11)16(21)17-9-12-6-7-18-24-12/h2-8H,9-10H2,1H3,(H,17,21)(H,19,20)
• InChIKey: NYQLAIRETMRWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(isoxazol-5-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0756414
• LogD (pH = 7.4): 1.0675008
• Log P: 1.0757478
• 摩尔折射率: 86.6971 cm^3
• 极化性: 32.10734 Å^3
• 极化表面积: 102.27 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: -0.23
• LOG S: -2.71
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7