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

• ChemBase编号: 492635
• 分子式: C19H17FN2O3S
• 平均质量: 372.4132832
• 单一同位素质量: 372.09439163
• SMILES: S(=O)(=O)(N1Cc2c(noc2CC1)c1c(F)cccc1)Cc1ccccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H17FN2O3S/c20-17-9-5-4-8-15(17)19-16-12-22(11-10-18(16)25-21-19)26(23,24)13-14-6-2-1-3-7-14/h1-9H,10-13H2
• InChIKey: RPOFVEMZXNXBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-phenylmethanesulfonyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-phenylmethanesulfonyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(benzylsulfonyl)-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7847493
• LogD (pH = 7.4): 2.7847493
• Log P: 2.7847493
• 摩尔折射率: 96.9294 cm^3
• 极化性: 38.466457 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.37
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3