N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1-phenylmethanesulfonamide

• ChemBase编号: 633174
• 分子式: C26H28FNO4S
• 平均质量: 469.5682232
• 单一同位素质量: 469.1723076
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(S(=O)(=O)Cc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C26H28FNO4S/c27-24-9-4-8-23(16-24)19-32-25-13-11-21(12-14-25)17-28(18-26-10-5-15-31-26)33(29,30)20-22-6-2-1-3-7-22/h1-4,6-9,11-14,16,26H,5,10,15,17-20H2
• InChIKey: FFDYEBLFRMAKTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1-phenylmethanesulfonamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-1-phenyl-N-(tetrahydro-2-furanylmethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6413307
• LogD (pH = 7.4): 4.6413307
• Log P: 4.6413307
• 摩尔折射率: 126.7562 cm^3
• 极化性: 49.84445 Å^3
• 极化表面积: 55.84 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: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.82
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9