N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide

• ChemBase编号: 849362
• 分子式: C25H23FN2O3S2
• 平均质量: 482.5901232
• 单一同位素质量: 482.11341283
• SMILES: S(=O)(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)c1sccc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(S(=O)(=O)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C25H23FN2O3S2/c26-23-8-6-20(7-9-23)12-15-31-24-4-1-3-22(17-24)19-28(18-21-10-13-27-14-11-21)33(29,30)25-5-2-16-32-25/h1-11,13-14,16-17H,12,15,18-19H2
• InChIKey: NADZPRHWKNNGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.093194
• LogD (pH = 7.4): 5.200891
• Log P: 5.2025056
• 摩尔折射率: 127.3905 cm^3
• 极化性: 49.795433 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: 5.05
• LOG S: -7.16
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9