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

• ChemBase编号: 346412
• 分子式: C21H23F2N3O4S
• 平均质量: 451.4868264
• 单一同位素质量: 451.13773367
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(OC(F)F)cc1)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C21H23F2N3O4S/c1-14-19(13-26(2)12-15-8-10-16(11-9-15)30-21(22)23)24-20(29-14)17-6-4-5-7-18(17)25-31(3,27)28/h4-11,21,25H,12-13H2,1-3H3
• InChIKey: XYQRLFXTMPVIBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.677449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3276366
• LogD (pH = 7.4): 2.604466
• Log P: 2.5169895
• 摩尔折射率: 122.8071 cm^3
• 极化性: 44.132015 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.37
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7