N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase编号: 396116
• 分子式: C25H25F3N2O6S
• 平均质量: 538.5360096
• 单一同位素质量: 538.13854219
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1ccc(cc1)OC(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C25H25F3N2O6S/c1-33-24-13-18(4-9-23(24)35-21-10-12-34-17-21)15-30(16-19-3-2-11-29-14-19)37(31,32)22-7-5-20(6-8-22)36-25(26,27)28/h2-9,11,13-14,21H,10,12,15-17H2,1H3
• InChIKey: CTROORQVSZLPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-4-(trifluoromethoxy)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.203546
• LogD (pH = 7.4): 4.2739024
• Log P: 4.274898
• 摩尔折射率: 124.6844 cm^3
• 极化性: 49.955936 Å^3
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.71
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 8