N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-4-sulfonamide

• ChemBase编号: 480563
• 分子式: C26H33N3O7S2
• 平均质量: 563.68612
• 单一同位素质量: 563.17599241
• SMILES: S(=O)(=O)(c1c(onc1C)C)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC
• Canonical SMILES: COc1cc(cc(c1OCCc1ccsc1)OC)CN(S(=O)(=O)c1c(C)noc1C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H33N3O7S2/c1-17-25(18(2)36-28-17)38(31,32)29(21-7-5-6-10-27-26(21)30)15-20-13-22(33-3)24(23(14-20)34-4)35-11-8-19-9-12-37-16-19/h9,12-14,16,21H,5-8,10-11,15H2,1-4H3,(H,27,30)/t21-/m0/s1
• InChIKey: UEUHHXBHWFEABV-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1,2-oxazole-4-sulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-3,5-dimethyl-N-[(3S)-2-oxo-3-azepanyl]-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 13.056022
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7241783
• LogD (pH = 7.4): 2.7241795
• Log P: 2.7241805
• 摩尔折射率: 144.3589 cm^3
• 极化性: 55.781757 Å^3
• 极化表面积: 120.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.06
• 极化表面积: 120.2 Å^2
• 可自由旋转的化学键: 8