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

• ChemBase编号: 498715
• 分子式: C24H29N3O5S
• 平均质量: 471.56916
• 单一同位素质量: 471.18279204
• SMILES: c1(nc(c(o1)C)CN(CC(Cc1cc2c(OCO2)cc1)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H29N3O5S/c1-16(11-18-9-10-22-23(12-18)31-15-30-22)13-27(3)14-21-17(2)32-24(25-21)19-7-5-6-8-20(19)26-33(4,28)29/h5-10,12,16,26H,11,13-15H2,1-4H3
• InChIKey: MJBGCCGEJKFGRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4512277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2690466
• LogD (pH = 7.4): 1.8330084
• Log P: 2.040312
• 摩尔折射率: 135.9295 cm^3
• 极化性: 50.05883 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.21
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 8