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

• ChemBase编号: 635458
• 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)c1ccc(cc1)F
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1ccc(cc1)F)Cc1ccccn1
• InChI: InChI=1S/C26H25FN2O4S2/c1-32-26-17-20(7-12-25(26)33-15-13-23-6-4-16-34-23)18-29(19-22-5-2-3-14-28-22)35(30,31)24-10-8-21(27)9-11-24/h2-12,14,16-17H,13,15,18-19H2,1H3
• InChIKey: YCIOOASESCCAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 4-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): 5.0760646
• LogD (pH = 7.4): 5.092535
• Log P: 5.0927496
• 摩尔折射率: 134.0661 cm^3
• 极化性: 52.299103 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: -5.38
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9