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

• ChemBase编号: 395414
• 分子式: C21H20N4O4S2
• 平均质量: 456.5379
• 单一同位素质量: 456.09259714
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(Cc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN(S(=O)(=O)c1cccc2c1nsn2)Cc1cccnc1
• InChI: InChI=1S/C21H20N4O4S2/c1-28-18-9-8-15(11-19(18)29-2)13-25(14-16-5-4-10-22-12-16)31(26,27)20-7-3-6-17-21(20)24-30-23-17/h3-12H,13-14H2,1-2H3
• InChIKey: ANIMQALRGGUPID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.014837
• LogD (pH = 7.4): 3.0851936
• Log P: 3.086189
• 摩尔折射率: 118.4864 cm^3
• 极化性: 47.106037 Å^3
• 极化表面积: 94.51 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: 8
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.4
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 5