N-[2-(4-fluorobenzenesulfonyl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 828780
• 分子式: C17H16FN3O4S
• 平均质量: 377.3900432
• 单一同位素质量: 377.08455523
• SMILES: c12c(onc2C)nc(cc1C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H16FN3O4S/c1-10-9-14(15-11(2)21-25-17(15)20-10)16(22)19-7-8-26(23,24)13-5-3-12(18)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,19,22)
• InChIKey: ZBOYUGYNYIVEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.962683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7804343
• LogD (pH = 7.4): 0.78043586
• Log P: 0.780436
• 摩尔折射率: 92.5939 cm^3
• 极化性: 35.84196 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.97
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5