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

• ChemBase编号: 428594
• 分子式: C21H23N3O4S2
• 平均质量: 445.55502
• 单一同位素质量: 445.11299823
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(C1CC1)Cc1cc(OCC2COCC2)ccc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N(C1CC1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C21H23N3O4S2/c25-30(26,20-6-2-5-19-21(20)23-29-22-19)24(17-7-8-17)12-15-3-1-4-18(11-15)28-14-16-9-10-27-13-16/h1-6,11,16-17H,7-10,12-14H2
• InChIKey: DRASJZQRBTZQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-cyclopropyl-N-[3-(tetrahydro-3-furanylmethoxy)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): 3.221399
• LogD (pH = 7.4): 3.221399
• Log P: 3.221399
• 摩尔折射率: 115.3724 cm^3
• 极化性: 46.18174 Å^3
• 极化表面积: 81.62 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: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.67
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 7