N-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 749061
• 分子式: C17H16FN3O3S
• 平均质量: 361.3906432
• 单一同位素质量: 361.08964061
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H16FN3O3S/c1-12-2-7-16-20-15(11-21(16)10-12)17(22)19-8-9-25(23,24)14-5-3-13(18)4-6-14/h2-7,10-11H,8-9H2,1H3,(H,19,22)
• InChIKey: FUVAPVRRYZDNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.660209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6609826
• LogD (pH = 7.4): 1.6699425
• Log P: 1.670058
• 摩尔折射率: 92.3931 cm^3
• 极化性: 35.04798 Å^3
• 极化表面积: 80.54 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5