N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-2,5-dimethoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 358493
• 分子式: C28H27FN2O5S
• 平均质量: 522.5877832
• 单一同位素质量: 522.16247119
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCc1ccc(cc1)F)OC
• InChI: InChI=1S/C28H27FN2O5S/c1-34-26-13-14-27(35-2)28(16-26)37(32,33)31(19-23-4-3-15-30-17-23)18-21-7-11-25(12-8-21)36-20-22-5-9-24(29)10-6-22/h3-17H,18-20H2,1-2H3
• InChIKey: RKENRTDLBXOXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-2,5-dimethoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-2,5-dimethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-2,5-dimethoxy-N-(3-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.580712
• LogD (pH = 7.4): 4.651068
• Log P: 4.652064
• 摩尔折射率: 139.2962 cm^3
• 极化性: 54.380535 Å^3
• 极化表面积: 77.96 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: 7
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.22
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8