N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,5-dimethoxybenzene-1-sulfonamide

• ChemBase编号: 737534
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NCc1c(nccc1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)NCc1cccnc1N(C)C)OC
• InChI: InChI=1S/C16H21N3O4S/c1-19(2)16-12(6-5-9-17-16)11-18-24(20,21)15-10-13(22-3)7-8-14(15)23-4/h5-10,18H,11H2,1-4H3
• InChIKey: BALNIQMJWMBVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,5-dimethoxybenzene-1-sulfonamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2,5-dimethoxybenzenesulfonamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-2,5-dimethoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.418039
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9550333
• LogD (pH = 7.4): 1.6651347
• Log P: 1.6969122
• 摩尔折射率: 93.2368 cm^3
• 极化性: 36.02966 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.96
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 3