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

• ChemBase编号: 552863
• 分子式: C25H31ClN4O4S
• 平均质量: 519.05604
• 单一同位素质量: 518.17545417
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCCCOc1ccc(CN2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)Cc1ccc(cc1)OCCCNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C25H31ClN4O4S/c1-19-25(20(2)34-28-19)35(31,32)27-12-5-17-33-22-10-8-21(9-11-22)18-29-13-15-30(16-14-29)24-7-4-3-6-23(24)26/h3-4,6-11,27H,5,12-18H2,1-2H3
• InChIKey: AWHGSNGMJYYWME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.376688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0035906
• LogD (pH = 7.4): 3.3092399
• Log P: 3.311529
• 摩尔折射率: 139.6095 cm^3
• 极化性: 53.559704 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.93
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9