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

• ChemBase编号: 366284
• 分子式: C25H22ClFN2O3S2
• 平均质量: 517.0351832
• 单一同位素质量: 516.07444047
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(S(=O)(=O)c1ccc(s1)Cl)Cc1ccncc1
• InChI: InChI=1S/C25H22ClFN2O3S2/c26-24-8-9-25(33-24)34(30,31)29(17-20-10-13-28-14-11-20)18-21-2-1-3-23(16-21)32-15-12-19-4-6-22(27)7-5-19/h1-11,13-14,16H,12,15,17-18H2
• InChIKey: UUMGWPPUBCCKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
• 别名: 5-chloro-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): 5.8632345
• LogD (pH = 7.4): 5.9709315
• Log P: 5.972546
• 摩尔折射率: 131.3552 cm^3
• 极化性: 51.760445 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: 5.78
• LOG S: -6.16
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9