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

• ChemBase编号: 444683
• 分子式: C22H24N2O4S
• 平均质量: 412.50196
• 单一同位素质量: 412.14567826
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OC)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC)CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C22H24N2O4S/c1-17-7-10-20(11-8-17)29(25,26)24(16-19-6-4-5-13-23-19)15-18-9-12-21(27-2)22(14-18)28-3/h4-14H,15-16H2,1-3H3
• InChIKey: NPTITZPRBJYUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
• 别名: N-(3,4-dimethoxybenzyl)-4-methyl-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): 3.5207686
• LogD (pH = 7.4): 3.5372388
• Log P: 3.5374532
• 摩尔折射率: 112.523 cm^3
• 极化性: 44.367966 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: 3.33
• LOG S: -3.07
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5