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

• ChemBase编号: 495202
• 分子式: C24H26FNO4S2
• 平均质量: 475.5959432
• 单一同位素质量: 475.12872854
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C24H26FNO4S2/c25-21-6-8-24(9-7-21)32(27,28)26(17-23-5-2-12-29-23)16-20-3-1-4-22(15-20)30-13-10-19-11-14-31-18-19/h1,3-4,6-9,11,14-15,18,23H,2,5,10,12-13,16-17H2
• InChIKey: UKPANMCJQHRQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: 4-fluoro-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 4.948298
• LogD (pH = 7.4): 4.948298
• Log P: 4.948298
• 摩尔折射率: 124.0296 cm^3
• 极化性: 48.421963 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.56
• LOG S: -5.73
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9