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

• ChemBase编号: 429925
• 分子式: C24H27FN4O4S
• 平均质量: 486.5589832
• 单一同位素质量: 486.17370458
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C2N(C)CCCC2)cccc1)c1cc(F)ccc1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN4O4S/c1-16-21(15-26-23(30)22-12-5-6-13-29(22)2)27-24(33-16)19-10-3-4-11-20(19)28-34(31,32)18-9-7-8-17(25)14-18/h3-4,7-11,14,22,28H,5-6,12-13,15H2,1-2H3,(H,26,30)
• InChIKey: OCDFXDDACJBYJQ-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)-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methylpiperidine-2-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 6.8562007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89640385
• LogD (pH = 7.4): 2.0561247
• Log P: 2.000459
• 摩尔折射率: 136.7786 cm^3
• 极化性: 49.644424 Å^3
• 极化表面积: 104.54 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: 3.35
• LOG S: -4.36
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6