N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

• ChemBase编号: 865406
• 分子式: C26H26N2O4S2
• 平均质量: 494.62564
• 单一同位素质量: 494.13339932
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OCCc1sccc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(S(=O)(=O)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C26H26N2O4S2/c1-31-26-18-21(12-13-25(26)32-16-14-23-9-7-17-33-23)19-28(20-22-8-5-6-15-27-22)34(29,30)24-10-3-2-4-11-24/h2-13,15,17-18H,14,16,19-20H2,1H3
• InChIKey: BXSVJFSKTWENKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: 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): 4.933363
• LogD (pH = 7.4): 4.9498334
• Log P: 4.9500475
• 摩尔折射率: 133.8497 cm^3
• 极化性: 52.612183 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.83
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9