N-{2-[4-({[(2-fluorophenyl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}methanesulfonamide

• ChemBase编号: 419541
• 分子式: C20H22FN3O3S
• 平均质量: 403.4703832
• 单一同位素质量: 403.1365908
• SMILES: c1(nc(c(o1)C)CN(Cc1c(F)cccc1)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1F)Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C20H22FN3O3S/c1-14-19(13-24(2)12-15-8-4-6-10-17(15)21)22-20(27-14)16-9-5-7-11-18(16)23-28(3,25)26/h4-11,23H,12-13H2,1-3H3
• InChIKey: IBIQGIRLMCESJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.531009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4282429
• LogD (pH = 7.4): 2.1422143
• Log P: 2.1966507
• 摩尔折射率: 116.5514 cm^3
• 极化性: 41.804817 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.82
• LOG S: -2.84
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6