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

• ChemBase编号: 435482
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(ccc1OC)cccc2)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: COc1ccc2c(c1CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C)cccc2
• InChI: InChI=1S/C25H27N3O4S/c1-17-23(26-25(32-17)20-11-7-8-12-22(20)27-33(4,29)30)16-28(2)15-21-19-10-6-5-9-18(19)13-14-24(21)31-3/h5-14,27H,15-16H2,1-4H3
• InChIKey: QEBQXMFWWPBOJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6511226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4674848
• LogD (pH = 7.4): 2.6957948
• Log P: 2.626603
• 摩尔折射率: 139.2484 cm^3
• 极化性: 52.157246 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.62
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6