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

• ChemBase编号: 548027
• 分子式: C24H21FN4O5S
• 平均质量: 496.5107432
• 单一同位素质量: 496.12166901
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(nccc2)OC)cccc1)c1cc(F)ccc1
• Canonical SMILES: COc1ncccc1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H21FN4O5S/c1-15-21(14-27-22(30)19-10-6-12-26-23(19)33-2)28-24(34-15)18-9-3-4-11-20(18)29-35(31,32)17-8-5-7-16(25)13-17/h3-13,29H,14H2,1-2H3,(H,27,30)
• InChIKey: IRGHKPJRVNHUDB-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-methoxypyridine-3-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methoxypyridine-3-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 7.0063224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8573544
• LogD (pH = 7.4): 2.436175
• Log P: 2.8692112
• 摩尔折射率: 136.7526 cm^3
• 极化性: 48.846546 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.73
• LOG S: -6.42
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6