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

• ChemBase编号: 369907
• 分子式: C24H25F3N2O4S
• 平均质量: 494.5265096
• 单一同位素质量: 494.14871295
• SMILES: S(=O)(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)OC(F)(F)F)Cc1ccncc1)C
• InChI: InChI=1S/C24H25F3N2O4S/c1-18(2)17-32-21-5-3-19(4-6-21)15-29(16-20-11-13-28-14-12-20)34(30,31)23-9-7-22(8-10-23)33-24(25,26)27/h3-14,18H,15-17H2,1-2H3
• InChIKey: CXQVWVSBPVTLAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.6663346
• LogD (pH = 7.4): 5.7740316
• Log P: 5.775646
• 摩尔折射率: 118.3553 cm^3
• 极化性: 47.359116 Å^3
• 极化表面积: 68.73 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: 6
• 质子供体: 0
• Log P: 5.83
• LOG S: -5.11
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8