N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)ethane-1-sulfonamide

• ChemBase编号: 668936
• 分子式: C22H28FNO3S
• 平均质量: 405.5260232
• 单一同位素质量: 405.17739298
• SMILES: S(=O)(=O)(N(Cc1ccc(cc1)OCCc1c(F)cccc1)C1CCCC1)CC
• Canonical SMILES: CCS(=O)(=O)N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccc1F
• InChI: InChI=1S/C22H28FNO3S/c1-2-28(25,26)24(20-8-4-5-9-20)17-18-11-13-21(14-12-18)27-16-15-19-7-3-6-10-22(19)23/h3,6-7,10-14,20H,2,4-5,8-9,15-17H2,1H3
• InChIKey: FAAZGDYWEWGAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)ethane-1-sulfonamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)ethanesulfonamide
• 别名: N-cyclopentyl-N-{4-[2-(2-fluorophenyl)ethoxy]benzyl}ethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.49844
• LogD (pH = 7.4): 4.49844
• Log P: 4.49844
• 摩尔折射率: 109.8057 cm^3
• 极化性: 43.17449 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.31
• LOG S: -4.63
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7