N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 822335
• 分子式: C20H15FN4O3S
• 平均质量: 410.4215032
• 单一同位素质量: 410.08488958
• SMILES: c1(noc(c1)CNC(=O)c1oc(cc1)CSc1ncccn1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C20H15FN4O3S/c21-16-5-2-1-4-15(16)17-10-14(28-25-17)11-24-19(26)18-7-6-13(27-18)12-29-20-22-8-3-9-23-20/h1-10H,11-12H2,(H,24,26)
• InChIKey: RJPKUQKTHQTBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-{[3-(2-fluorophenyl)isoxazol-5-yl]methyl}-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.601476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0608187
• LogD (pH = 7.4): 3.0608866
• Log P: 3.0608878
• 摩尔折射率: 107.3992 cm^3
• 极化性: 40.828903 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 2.57
• LOG S: -4.39
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7