N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 343623
• 分子式: C27H25FN2O4S
• 平均质量: 492.5618032
• 单一同位素质量: 492.15190651
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCc1ccc(cc1)F
• InChI: InChI=1S/C27H25FN2O4S/c1-33-25-12-14-27(15-13-25)35(31,32)30(19-23-3-2-16-29-17-23)18-21-6-10-26(11-7-21)34-20-22-4-8-24(28)9-5-22/h2-17H,18-20H2,1H3
• InChIKey: OTRAVLHBFYCOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-4-methoxy-N-(3-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.738383
• LogD (pH = 7.4): 4.8087397
• Log P: 4.809735
• 摩尔折射率: 132.833 cm^3
• 极化性: 51.847588 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.17
• LOG S: -4.65
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8