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

• ChemBase编号: 339787
• 分子式: C21H20F2N2O4S
• 平均质量: 434.4563064
• 单一同位素质量: 434.11118457
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(c(cc1)OC)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1OC)CN(S(=O)(=O)c1ccc(c(c1)F)F)Cc1cccnc1
• InChI: InChI=1S/C21H20F2N2O4S/c1-28-20-8-5-15(10-21(20)29-2)13-25(14-16-4-3-9-24-12-16)30(26,27)17-6-7-18(22)19(23)11-17/h3-12H,13-14H2,1-2H3
• InChIKey: PPWRVPAKZVSSFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.156612
• LogD (pH = 7.4): 3.2269685
• Log P: 3.227964
• 摩尔折射率: 108.4368 cm^3
• 极化性: 42.019176 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: 3.05
• LOG S: -2.57
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5