2-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 435129
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N4O3/c1-4-15-21-11(2)17(25-15)18(23)19-9-13-10-20-22-16(13)12-5-7-14(24-3)8-6-12/h5-8,10H,4,9H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: XYSUNOQCBDTXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7683557
• LogD (pH = 7.4): 1.7684851
• Log P: 1.768487
• 摩尔折射率: 93.8065 cm^3
• 极化性: 36.22603 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6