N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 369083
• 分子式: C24H25N3O4S3
• 平均质量: 515.668
• 单一同位素质量: 515.1007193
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(CC1OCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C24H25N3O4S3/c28-34(29,23-8-2-7-22-24(23)26-33-25-22)27(16-21-6-3-11-30-21)15-19-4-1-5-20(14-19)31-12-9-18-10-13-32-17-18/h1-2,4-5,7-8,10,13-14,17,21H,3,6,9,11-12,15-16H2
• InChIKey: TXMDJDDGSTZGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.949225
• LogD (pH = 7.4): 4.949225
• Log P: 4.949225
• 摩尔折射率: 134.2956 cm^3
• 极化性: 53.23462 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.67
• LOG S: -4.46
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 9