N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-2-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase编号: 389784
• 分子式: C21H24F3NO5S
• 平均质量: 459.4791696
• 单一同位素质量: 459.13272853
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N(C1CC1)Cc1cc(OC(COC)C)ccc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(S(=O)(=O)c1ccccc1OC(F)(F)F)C1CC1)C
• InChI: InChI=1S/C21H24F3NO5S/c1-15(14-28-2)29-18-7-5-6-16(12-18)13-25(17-10-11-17)31(26,27)20-9-4-3-8-19(20)30-21(22,23)24/h3-9,12,15,17H,10-11,13-14H2,1-2H3
• InChIKey: AOLOPSOLOIFZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-2-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-2-(trifluoromethoxy)benzenesulfonamide
• 别名: N-cyclopropyl-N-[3-(2-methoxy-1-methylethoxy)benzyl]-2-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8597064
• LogD (pH = 7.4): 4.8597064
• Log P: 4.8597064
• 摩尔折射率: 104.8289 cm^3
• 极化性: 42.420666 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.26
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8