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

• ChemBase编号: 335940
• 分子式: C26H25FN2O4S2
• 平均质量: 512.6161032
• 单一同位素质量: 512.12397751
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C26H25FN2O4S2/c1-32-25-17-20(11-12-24(25)33-15-13-22-8-6-16-34-22)18-29(19-21-7-4-5-14-28-21)35(30,31)26-10-3-2-9-23(26)27/h2-12,14,16-17H,13,15,18-19H2,1H3
• InChIKey: OEIGETITEZGGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 2-fluoro-N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.076065
• LogD (pH = 7.4): 5.092535
• Log P: 5.0927496
• 摩尔折射率: 134.0661 cm^3
• 极化性: 52.300983 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.26
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9