3-(3-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 689152
• 分子式: C19H17FN2O3S
• 平均质量: 372.4132832
• 单一同位素质量: 372.09439163
• SMILES: c12c(noc2CCN(C(=O)c2oc(cc2)CSC)C1)c1cc(F)ccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C19H17FN2O3S/c1-26-11-14-5-6-17(24-14)19(23)22-8-7-16-15(10-22)18(21-25-16)12-3-2-4-13(20)9-12/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: RCYFRAGZWSEGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-{5-[(methylthio)methyl]-2-furoyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9625914
• LogD (pH = 7.4): 2.9625916
• Log P: 2.9625916
• 摩尔折射率: 99.1804 cm^3
• 极化性: 37.77705 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.74
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3