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

• ChemBase编号: 637723
• 分子式: C23H22N4O3S
• 平均质量: 434.51078
• 单一同位素质量: 434.14126158
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O3S/c1-31-22-10-6-5-9-21(22)29-16-19-11-20(26-30-19)23(28)24-12-18-13-25-27(15-18)14-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3,(H,24,28)
• InChIKey: SZFBDGGUUSJEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.063584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7897162
• LogD (pH = 7.4): 3.7897751
• Log P: 3.7897842
• 摩尔折射率: 132.9439 cm^3
• 极化性: 45.75434 Å^3

Provided by Chembridge

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -6.92