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

• ChemBase编号: 827792
• 分子式: C20H24FNO4S
• 平均质量: 393.4722632
• 单一同位素质量: 393.14100747
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1ccc(OCc2cc(F)ccc2)cc1)C
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C20H24FNO4S/c1-27(23,24)22(14-20-6-3-11-25-20)13-16-7-9-19(10-8-16)26-15-17-4-2-5-18(21)12-17/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3
• InChIKey: UAAKCJVQZLGXNJ-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)methanesulfonamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)methanesulfonamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-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): 2.7646685
• LogD (pH = 7.4): 2.7646685
• Log P: 2.7646685
• 摩尔折射率: 102.0198 cm^3
• 极化性: 40.286457 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.95
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7