N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 584741
• 分子式: C24H24N4O4S2
• 平均质量: 496.60176
• 单一同位素质量: 496.12389727
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(CC1OCCC1)Cc1ccc(OCc2cnccc2)cc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N(Cc1ccc(cc1)OCc1cccnc1)CC1CCCO1
• InChI: InChI=1S/C24H24N4O4S2/c29-34(30,23-7-1-6-22-24(23)27-33-26-22)28(16-21-5-3-13-31-21)15-18-8-10-20(11-9-18)32-17-19-4-2-12-25-14-19/h1-2,4,6-12,14,21H,3,5,13,15-17H2
• InChIKey: GMJQKLZFWSHRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-[4-(3-pyridinylmethoxy)benzyl]-N-(tetrahydro-2-furanylmethyl)-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): 3.6027112
• LogD (pH = 7.4): 3.6616302
• Log P: 3.6624494
• 摩尔折射率: 130.2779 cm^3
• 极化性: 51.90881 Å^3
• 极化表面积: 94.51 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: 8
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.25
• 极化表面积: 94.51 Å^2
• 可自由旋转的化学键: 8