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

• ChemBase编号: 366500
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-7-12(20-19-11)9-18-17(22)14-8-13(24-21-14)10-23-15-5-3-4-6-16(15)25-2/h3-8H,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: YJCOYBRHJGEPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.016856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2225032
• LogD (pH = 7.4): 2.222657
• Log P: 2.2226684
• 摩尔折射率: 97.7428 cm^3
• 极化性: 36.20035 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.98
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7