N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase编号: 554923
• 分子式: C28H26F3N3O4S
• 平均质量: 557.5839496
• 单一同位素质量: 557.15961199
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N(Cc1cc(OCCCc2ccncc2)ccc1)Cc1ccncc1
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)N(Cc1ccncc1)Cc1cccc(c1)OCCCc1ccncc1)(F)F
• InChI: InChI=1S/C28H26F3N3O4S/c29-28(30,31)38-26-8-1-2-9-27(26)39(35,36)34(20-23-12-16-33-17-13-23)21-24-5-3-7-25(19-24)37-18-4-6-22-10-14-32-15-11-22/h1-3,5,7-17,19H,4,6,18,20-21H2
• InChIKey: ZUWHEQUBNZCUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-({3-[3-(pyridin-4-yl)propoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-(trifluoromethoxy)benzenesulfonamide
• 别名: N-(4-pyridinylmethyl)-N-{3-[3-(4-pyridinyl)propoxy]benzyl}-2-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.3160815
• LogD (pH = 7.4): 5.762094
• Log P: 5.7713733
• 摩尔折射率: 136.4228 cm^3
• 极化性: 54.111347 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.52
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 11