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

• ChemBase编号: 839375
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1cnccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H17N3O3S/c1-25-17-7-3-2-6-16(17)23-12-14-9-15(21-24-14)18(22)20-11-13-5-4-8-19-10-13/h2-10H,11-12H2,1H3,(H,20,22)
• InChIKey: AXCPJQOKRCNNOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.097107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3472512
• LogD (pH = 7.4): 2.4187574
• Log P: 2.4197788
• 摩尔折射率: 97.271 cm^3
• 极化性: 36.703022 Å^3
• 极化表面积: 77.25 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: 2.0
• LOG S: -4.88
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6