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

• ChemBase编号: 712586
• 分子式: C25H24F3NO4S
• 平均质量: 491.5225696
• 单一同位素质量: 491.13781391
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N(CC1OCCC1)Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N(Cc1ccc(cc1)OCc1cccc(c1)F)CC1CCCO1
• InChI: InChI=1S/C25H24F3NO4S/c26-20-4-1-3-19(13-20)17-33-22-9-6-18(7-10-22)15-29(16-23-5-2-12-32-23)34(30,31)25-11-8-21(27)14-24(25)28/h1,3-4,6-11,13-14,23H,2,5,12,15-17H2
• InChIKey: WCIGWJBRZBBYPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1645985
• LogD (pH = 7.4): 5.1645985
• Log P: 5.1645985
• 摩尔折射率: 122.6016 cm^3
• 极化性: 47.407352 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.88
• LOG S: -5.6
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8