N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 858831
• 分子式: C24H25F3N2O3S
• 平均质量: 478.5271096
• 单一同位素质量: 478.15379833
• SMILES: S(=O)(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1ccncc1)C
• InChI: InChI=1S/C24H25F3N2O3S/c1-18(2)17-32-22-8-6-19(7-9-22)15-29(16-20-10-12-28-13-11-20)33(30,31)23-5-3-4-21(14-23)24(25,26)27/h3-14,18H,15-17H2,1-2H3
• InChIKey: PBFDEBLIKWSVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
• 别名: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-3-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1130714
• LogD (pH = 7.4): 5.2207685
• Log P: 5.222383
• 摩尔折射率: 121.2587 cm^3
• 极化性: 46.61701 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: 5.43
• LOG S: -5.26
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7