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

• ChemBase编号: 626250
• 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)N(Cc1n[nH]cc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C17H18N4O3S/c1-21(10-12-7-8-18-19-12)17(22)14-9-13(24-20-14)11-23-15-5-3-4-6-16(15)25-2/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: MPISRLKKQFPSME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2467248
• LogD (pH = 7.4): 2.2467823
• Log P: 2.246783
• 摩尔折射率: 97.4898 cm^3
• 极化性: 36.27663 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.19
• LOG S: -3.28
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7