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

• ChemBase编号: 513499
• 分子式: C17H12ClFN2O2S
• 平均质量: 362.8057832
• 单一同位素质量: 362.02920453
• SMILES: c12c(noc2CCN(C(=O)c2c(ccs2)Cl)C1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H12ClFN2O2S/c18-12-6-8-24-16(12)17(22)21-7-5-14-11(9-21)15(20-23-14)10-3-1-2-4-13(10)19/h1-4,6,8H,5,7,9H2
• InChIKey: BOFCNGWPERMQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorothiophene-2-carbonyl)-3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(3-chlorothiophene-2-carbonyl)-3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(3-chloro-2-thienyl)carbonyl]-3-(2-fluorophenyl)-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): 3.7841485
• LogD (pH = 7.4): 3.7841487
• Log P: 3.7841487
• 摩尔折射率: 90.9572 cm^3
• 极化性: 34.78524 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: 3.87
• LOG S: -4.7
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2