N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 514363
• 分子式: C28H23F3N2O5S
• 平均质量: 556.5528296
• 单一同位素质量: 556.12797751
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCc2cc3c(OCO3)cc2)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCc1ccc2c(c1)OCO2)(F)F
• InChI: InChI=1S/C28H23F3N2O5S/c29-28(30,31)22-6-4-9-25(15-22)39(34,35)33(17-23-7-1-2-12-32-23)16-20-5-3-8-24(13-20)36-18-21-10-11-26-27(14-21)38-19-37-26/h1-15H,16-19H2
• InChIKey: JJRVVRBMULYZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
• 别名: N-[3-(1,3-benzodioxol-5-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-3-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.3905735
• LogD (pH = 7.4): 5.407044
• Log P: 5.407258
• 摩尔折射率: 137.3718 cm^3
• 极化性: 53.19414 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.31
• LOG S: -6.05
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 8