4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 560248
• 分子式: C17H16FN3O4S
• 平均质量: 377.3900432
• 单一同位素质量: 377.08455523
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1Cc2c(noc2CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H16FN3O4S/c1-10-17(11(2)24-19-10)26(22,23)21-7-6-15-14(9-21)16(20-25-15)12-4-3-5-13(18)8-12/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: BCKQPQWXJIQUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]sulfonyl}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-ylsulfonyl]-3,5-dimethyl-1,2-oxazole
• 别名: 5-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7180876
• LogD (pH = 7.4): 1.7180899
• Log P: 1.7180899
• 摩尔折射率: 93.5252 cm^3
• 极化性: 36.208004 Å^3
• 极化表面积: 89.44 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: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.98
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 2