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

• ChemBase编号: 414528
• 分子式: C23H24F2N2O3S
• 平均质量: 446.5100664
• 单一同位素质量: 446.14757008
• SMILES: S(=O)(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(COc1ccc(cc1)CN(S(=O)(=O)c1ccc(c(c1)F)F)Cc1ccncc1)C
• InChI: InChI=1S/C23H24F2N2O3S/c1-17(2)16-30-20-5-3-18(4-6-20)14-27(15-19-9-11-26-12-10-19)31(28,29)21-7-8-22(24)23(25)13-21/h3-13,17H,14-16H2,1-2H3
• InChIKey: ADURSCIXNLSVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.520627
• LogD (pH = 7.4): 4.6283236
• Log P: 4.629938
• 摩尔折射率: 115.7178 cm^3
• 极化性: 44.96266 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.53
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7