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

• ChemBase编号: 562499
• 分子式: C24H25F2NO4S2
• 平均质量: 493.5864064
• 单一同位素质量: 493.11930673
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C24H25F2NO4S2/c25-19-8-9-24(23(26)15-19)33(28,29)27(17-21-6-2-11-30-21)16-18-4-1-5-20(14-18)31-12-10-22-7-3-13-32-22/h1,3-5,7-9,13-15,21H,2,6,10-12,16-17H2
• InChIKey: RFIWAOPVRIOKGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.223439
• LogD (pH = 7.4): 5.223439
• Log P: 5.223439
• 摩尔折射率: 124.1405 cm^3
• 极化性: 48.15429 Å^3
• 极化表面积: 55.84 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: 5.71
• LOG S: -5.51
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9