N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 606926
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: n1(ncc(c1)C(=O)NCc1cc(on1)c1occc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H16N4O4/c1-25-16-6-3-2-5-15(16)23-12-13(10-21-23)19(24)20-11-14-9-18(27-22-14)17-7-4-8-26-17/h2-10,12H,11H2,1H3,(H,20,24)
• InChIKey: VGYIJROKVJNDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-{[5-(2-furyl)-3-isoxazolyl]methyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0130625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7736677
• LogD (pH = 7.4): 1.773672
• Log P: 1.7736729
• 摩尔折射率: 97.795 cm^3
• 极化性: 38.023228 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6