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

• ChemBase编号: 412272
• 分子式: C21H22F3N3O4S
• 平均质量: 469.4772896
• 单一同位素质量: 469.12831186
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(OC(F)(F)F)cc1)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C21H22F3N3O4S/c1-14-19(13-27(2)12-15-8-10-16(11-9-15)31-21(22,23)24)25-20(30-14)17-6-4-5-7-18(17)26-32(3,28)29/h4-11,26H,12-13H2,1-3H3
• InChIKey: UFIVNTCLNXDAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.668739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0140886
• LogD (pH = 7.4): 3.2759163
• Log P: 3.1942453
• 摩尔折射率: 119.4053 cm^3
• 极化性: 43.93297 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: 3.7
• LOG S: -3.76
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7