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

• ChemBase编号: 473450
• 分子式: C21H25N3O5S
• 平均质量: 431.5053
• 单一同位素质量: 431.15149192
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(c(cc1)OC)O)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: COc1ccc(cc1O)CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C
• InChI: InChI=1S/C21H25N3O5S/c1-14-18(13-24(2)12-15-9-10-20(28-3)19(25)11-15)22-21(29-14)16-7-5-6-8-17(16)23-30(4,26)27/h5-11,23,25H,12-13H2,1-4H3
• InChIKey: GOHAVZJQXQVFAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5690637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.50838214
• LogD (pH = 7.4): 1.490473
• Log P: 1.4950724
• 摩尔折射率: 124.7791 cm^3
• 极化性: 45.273415 Å^3
• 极化表面积: 104.9 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: 7
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.49
• 极化表面积: 104.9 Å^2
• 可自由旋转的化学键: 6