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

• ChemBase编号: 358436
• 分子式: C23H25FN2O3S
• 平均质量: 428.5196032
• 单一同位素质量: 428.15699189
• SMILES: S(=O)(=O)(c1c(F)cccc1)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(S(=O)(=O)c1ccccc1F)Cc1ccncc1)C
• InChI: InChI=1S/C23H25FN2O3S/c1-18(2)17-29-21-9-7-19(8-10-21)15-26(16-20-11-13-25-14-12-20)30(27,28)23-6-4-3-5-22(23)24/h3-14,18H,15-17H2,1-2H3
• InChIKey: HTCCIUHRGFQLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzenesulfonamide
• 别名: 2-fluoro-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): 4.377925
• LogD (pH = 7.4): 4.485622
• Log P: 4.4872365
• 摩尔折射率: 115.5014 cm^3
• 极化性: 45.267197 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: 4.69
• LOG S: -4.1
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7