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

• ChemBase编号: 743422
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: n1(ncc(c1)C(=O)NCc1noc(c1)c1ccc(cc1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C22H20N4O4/c1-28-18-9-7-15(8-10-18)21-11-17(25-30-21)13-23-22(27)16-12-24-26(14-16)19-5-3-4-6-20(19)29-2/h3-12,14H,13H2,1-2H3,(H,23,27)
• InChIKey: QMBRKHGZYBYWQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5557492
• LogD (pH = 7.4): 2.555754
• Log P: 2.5557551
• 摩尔折射率: 111.8673 cm^3
• 极化性: 43.648193 Å^3
• 极化表面积: 91.41 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: 1
• Log P: 3.2
• LOG S: -4.88
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7