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

• ChemBase编号: 376006
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(N(C)C)cc1)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H28N4O3S/c1-16-21(15-26(4)14-17-10-12-18(13-11-17)25(2)3)23-22(29-16)19-8-6-7-9-20(19)24-30(5,27)28/h6-13,24H,14-15H2,1-5H3
• InChIKey: QXOVXNZPUWFFDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2094193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3333444
• LogD (pH = 7.4): 1.7949973
• Log P: 1.766812
• 摩尔折射率: 130.7636 cm^3
• 极化性: 46.954964 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.41
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6