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

• ChemBase编号: 444637
• 分子式: C23H24FNO4S2
• 平均质量: 461.5693632
• 单一同位素质量: 461.11307847
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1ccc(OCc2cc(F)ccc2)cc1)c1sccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(S(=O)(=O)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C23H24FNO4S2/c24-20-5-1-4-19(14-20)17-29-21-10-8-18(9-11-21)15-25(16-22-6-2-12-28-22)31(26,27)23-7-3-13-30-23/h1,3-5,7-11,13-14,22H,2,6,12,15-17H2
• InChIKey: XYKOVEOXABMOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8256326
• LogD (pH = 7.4): 4.8256326
• Log P: 4.8256326
• 摩尔折射率: 118.4345 cm^3
• 极化性: 46.695934 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.31
• LOG S: -4.84
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8