N-methyl-5-[(methylsulfanyl)methyl]-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide

• ChemBase编号: 745079
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H17N3O3S/c1-20(17(21)16-4-3-13(22-16)11-24-2)10-14-9-15(19-23-14)12-5-7-18-8-6-12/h3-9H,10-11H2,1-2H3
• InChIKey: XIWZXXKWHFCWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(methylsulfanyl)methyl]-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-[(methylthio)methyl]-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7862366
• LogD (pH = 7.4): 1.7909695
• Log P: 1.7910303
• 摩尔折射率: 93.3871 cm^3
• 极化性: 36.09359 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6