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

• ChemBase编号: 612881
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C18H18N4O3S/c1-22(11-13-10-19-7-8-20-13)18(23)15-9-14(25-21-15)12-24-16-5-3-4-6-17(16)26-2/h3-10H,11-12H2,1-2H3
• InChIKey: RGOZABRIWCNYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5072514
• LogD (pH = 7.4): 1.5072542
• Log P: 1.5072542
• 摩尔折射率: 99.4886 cm^3
• 极化性: 37.668896 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 0.72
• LOG S: -3.34
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6