3,4-dimethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 431035
• 分子式: C25H30N2O5S
• 平均质量: 470.5811
• 单一同位素质量: 470.18754307
• SMILES: S(=O)(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)S(=O)(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C25H30N2O5S/c1-19(2)18-32-22-7-5-20(6-8-22)16-27(17-21-11-13-26-14-12-21)33(28,29)23-9-10-24(30-3)25(15-23)31-4/h5-15,19H,16-18H2,1-4H3
• InChIKey: PVNVQDOMOBPOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3,4-dimethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzenesulfonamide
• 别名: N-(4-isobutoxybenzyl)-3,4-dimethoxy-N-(4-pyridinylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9198804
• LogD (pH = 7.4): 4.0275774
• Log P: 4.029192
• 摩尔折射率: 128.2114 cm^3
• 极化性: 50.64726 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.53
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 7