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

• ChemBase编号: 417599
• 分子式: C25H28FN3O4S
• 平均质量: 485.5709232
• 单一同位素质量: 485.17845561
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)C2(C)CCCCC2)cccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C25H28FN3O4S/c1-17-22(16-27-24(30)25(2)13-6-3-7-14-25)28-23(33-17)20-11-4-5-12-21(20)29-34(31,32)19-10-8-9-18(26)15-19/h4-5,8-12,15,29H,3,6-7,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: KAJUYPHHNZNREC-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-methylcyclohexane-1-carboxamide
• IUPAC传统名: N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methylcyclohexane-1-carboxamide
• 别名: N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.006321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4536476
• LogD (pH = 7.4): 4.032405
• Log P: 4.4654393
• 摩尔折射率: 137.1655 cm^3
• 极化性: 49.949627 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -6.21
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6