3-(3-fluorophenyl)-5-(5-methylthiophene-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 546368
• 分子式: C18H15FN2O2S
• 平均质量: 342.3873032
• 单一同位素质量: 342.08382695
• SMILES: c12c(noc2CCN(C(=O)c2sc(cc2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H15FN2O2S/c1-11-5-6-16(24-11)18(22)21-8-7-15-14(10-21)17(20-23-15)12-3-2-4-13(19)9-12/h2-6,9H,7-8,10H2,1H3
• InChIKey: CQKDVHVYBHTIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-(5-methylthiophene-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-(5-methylthiophene-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-[(5-methyl-2-thienyl)carbonyl]-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): 3.8259645
• LogD (pH = 7.4): 3.8259647
• Log P: 3.8259647
• 摩尔折射率: 91.2087 cm^3
• 极化性: 34.590477 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.62
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2