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

• ChemBase编号: 314935
• 分子式: C22H24N2O5S
• 平均质量: 428.50136
• 单一同位素质量: 428.14059288
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H24N2O5S/c1-27-19-8-10-20(11-9-19)30(25,26)24(16-18-6-4-5-13-23-18)15-17-7-12-21(28-2)22(14-17)29-3/h4-14H,15-16H2,1-3H3
• InChIKey: SPRHOIBKQCBDFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.849676
• LogD (pH = 7.4): 2.8661463
• Log P: 2.8663607
• 摩尔折射率: 113.945 cm^3
• 极化性: 45.13137 Å^3
• 极化表面积: 77.96 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: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.79
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 5