3,5-dimethyl-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide

• ChemBase编号: 358712
• 分子式: C24H31N5O4S
• 平均质量: 485.59904
• 单一同位素质量: 485.2096755
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCCCOc1ccc(CN2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C24H31N5O4S/c1-19-24(20(2)33-27-19)34(30,31)26-12-5-17-32-22-9-7-21(8-10-22)18-28-13-15-29(16-14-28)23-6-3-4-11-25-23/h3-4,6-11,26H,5,12-18H2,1-2H3
• InChIKey: LNVQHFMPKJMUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.409308
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16541772
• LogD (pH = 7.4): 1.8954126
• Log P: 2.0175862
• 摩尔折射率: 132.9613 cm^3
• 极化性: 50.78325 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.49
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 9