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

• ChemBase编号: 425058
• 分子式: C23H29N3O4S
• 平均质量: 443.55906
• 单一同位素质量: 443.18787742
• SMILES: c1(nc(c(o1)C)CN(Cc1c(c(c(cc1)OC)C)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C
• InChI: InChI=1S/C23H29N3O4S/c1-15-16(2)22(29-5)12-11-18(15)13-26(4)14-21-17(3)30-23(24-21)19-9-7-8-10-20(19)25-31(6,27)28/h7-12,25H,13-14H2,1-6H3
• InChIKey: DNEJHUAGXWSIQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7641854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2255033
• LogD (pH = 7.4): 2.6127107
• Log P: 2.4779382
• 摩尔折射率: 132.8806 cm^3
• 极化性: 48.181263 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: 3.49
• LOG S: -3.34
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6