N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methylpyridine-3-carboxamide

• ChemBase编号: 526963
• 分子式: C24H21FN4O4S
• 平均质量: 480.5113432
• 单一同位素质量: 480.12675439
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(nccc2)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)c1cccnc1C)C
• InChI: InChI=1S/C24H21FN4O4S/c1-15-19(10-6-12-26-15)23(30)27-14-22-16(2)33-24(28-22)20-9-3-4-11-21(20)29-34(31,32)18-8-5-7-17(25)13-18/h3-13,29H,14H2,1-2H3,(H,27,30)
• InChIKey: HSFVQYRVWKDTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methylpyridine-3-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 7.007875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5064833
• LogD (pH = 7.4): 2.1301548
• Log P: 2.563795
• 摩尔折射率: 134.5674 cm^3
• 极化性: 48.0555 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.32
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6