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

• ChemBase编号: 331305
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(c(cc1)C)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27N3O3S/c1-15-10-11-18(12-16(15)2)13-25(4)14-21-17(3)28-22(23-21)19-8-6-7-9-20(19)24-29(5,26)27/h6-12,24H,13-14H2,1-5H3
• InChIKey: NUEAZBVZYUKPPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.793543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3266239
• LogD (pH = 7.4): 2.7400851
• Log P: 2.5927255
• 摩尔折射率: 126.4174 cm^3
• 极化性: 45.661057 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: 3.62
• LOG S: -3.59
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6