2,6-difluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 336993
• 分子式: C26H24F2N2O4S2
• 平均质量: 530.6065664
• 单一同位素质量: 530.1145557
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1c(F)cccc1F)Cc1ccccn1
• InChI: InChI=1S/C26H24F2N2O4S2/c1-33-25-16-19(10-11-24(25)34-14-12-21-7-5-15-35-21)17-30(18-20-6-2-3-13-29-20)36(31,32)26-22(27)8-4-9-23(26)28/h2-11,13,15-16H,12,14,17-18H2,1H3
• InChIKey: MIJAZOZBRQOHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2,6-difluoro-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 2,6-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: 52.02248 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: -5.65
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9