N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide

• ChemBase编号: 827543
• 分子式: C24H21FN2O3S2
• 平均质量: 468.5635432
• 单一同位素质量: 468.09776276
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1ccc(OCc2cc(F)ccc2)cc1)c1sccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(S(=O)(=O)c1cccs1)Cc1ccccn1
• InChI: InChI=1S/C24H21FN2O3S2/c25-21-6-3-5-20(15-21)18-30-23-11-9-19(10-12-23)16-27(17-22-7-1-2-13-26-22)32(28,29)24-8-4-14-31-24/h1-15H,16-18H2
• InChIKey: ZULQGVPLYKGIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(2-pyridinylmethyl)-2-thiophenesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -5.21
• 极化表面积: 59.5 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.978632
• LogD (pH = 7.4): 4.995102
• Log P: 4.995316
• 摩尔折射率: 122.1133 cm^3
• 极化性: 48.031456 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8