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

• ChemBase编号: 356420
• 分子式: C26H24F2N2O4S2
• 平均质量: 530.6065664
• 单一同位素质量: 530.1145557
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1ccc(cc1F)F)Cc1ccccn1
• InChI: InChI=1S/C26H24F2N2O4S2/c1-33-25-15-19(7-9-24(25)34-13-11-22-6-4-14-35-22)17-30(18-21-5-2-3-12-29-21)36(31,32)26-10-8-20(27)16-23(26)28/h2-10,12,14-16H,11,13,17-18H2,1H3
• InChIKey: ZDSKLYBWUAHYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2,4-difluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 2,4-difluoro-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): 5.2187667
• LogD (pH = 7.4): 5.235237
• Log P: 5.235451
• 摩尔折射率: 134.2825 cm^3
• 极化性: 52.02058 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: 4.86
• LOG S: -5.29
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9