N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-sulfonamide

• ChemBase编号: 757403
• 分子式: C25H29FN2O5S
• 平均质量: 488.5715632
• 单一同位素质量: 488.17812126
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(CC1OCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(S(=O)(=O)c1c(C)noc1C)CC1CCCO1
• InChI: InChI=1S/C25H29FN2O5S/c1-18-25(19(2)33-27-18)34(29,30)28(17-23-10-6-13-31-23)16-20-7-5-9-22(15-20)32-14-12-21-8-3-4-11-24(21)26/h3-5,7-9,11,15,23H,6,10,12-14,16-17H2,1-2H3
• InChIKey: UYMDLUFKHVUGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-4-sulfonamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-3,5-dimethyl-N-(tetrahydro-2-furanylmethyl)-4-isoxazolesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8633306
• LogD (pH = 7.4): 3.8633327
• Log P: 3.8633327
• 摩尔折射率: 128.107 cm^3
• 极化性: 49.326466 Å^3
• 极化表面积: 81.87 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: 7
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.94
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9