N-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 417910
• 分子式: C21H21FN2O4S
• 平均质量: 416.4658432
• 单一同位素质量: 416.12060638
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OC)OC)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(S(=O)(=O)c1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C21H21FN2O4S/c1-27-20-10-9-16(12-21(20)28-2)14-24(15-18-7-3-4-11-23-18)29(25,26)19-8-5-6-17(22)13-19/h3-13H,14-15H2,1-2H3
• InChIKey: IWLWFAQRGKTDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: N-(3,4-dimethoxybenzyl)-3-fluoro-N-(2-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1500492
• LogD (pH = 7.4): 3.1665194
• Log P: 3.1667337
• 摩尔折射率: 107.6982 cm^3
• 极化性: 42.29371 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.89
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5