3-fluoro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 845876
• 分子式: C27H24F2N2O3S
• 平均质量: 494.5528664
• 单一同位素质量: 494.14757008
• SMILES: S(=O)(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(S(=O)(=O)c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C27H24F2N2O3S/c28-24-9-7-21(8-10-24)13-16-34-26-5-1-3-23(17-26)20-31(19-22-11-14-30-15-12-22)35(32,33)27-6-2-4-25(29)18-27/h1-12,14-15,17-18H,13,16,19-20H2
• InChIKey: DOVZOGAJRRLQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
• 别名: 3-fluoro-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.289458
• LogD (pH = 7.4): 5.397155
• Log P: 5.3987694
• 摩尔折射率: 131.3412 cm^3
• 极化性: 50.76914 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: 5.47
• LOG S: -5.61
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9