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

• ChemBase编号: 820879
• 分子式: C21H23N3O3S2
• 平均质量: 429.55562
• 单一同位素质量: 429.11808361
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H23N3O3S2/c25-29(26,20-6-2-5-19-21(20)23-28-22-19)24(17-9-10-17)13-15-7-11-18(12-8-15)27-14-16-3-1-4-16/h2,5-8,11-12,16-17H,1,3-4,9-10,13-14H2
• InChIKey: VAKZHTQNNGDGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.42777
• LogD (pH = 7.4): 4.42777
• Log P: 4.42777
• 摩尔折射率: 113.3217 cm^3
• 极化性: 45.472443 Å^3
• 极化表面积: 72.39 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: 6
• 质子供体: 0
• Log P: 5.15
• LOG S: -3.9
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7