N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 652089
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: c1(S(=O)(=O)NCC2CN(CC2)CC)c2c(nsn2)ccc1C
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C14H20N4O2S2/c1-3-18-7-6-11(9-18)8-15-22(19,20)14-10(2)4-5-12-13(14)17-21-16-12/h4-5,11,15H,3,6-9H2,1-2H3
• InChIKey: UNJCAFXMVPPQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.2043495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8745524
• LogD (pH = 7.4): 0.88570607
• Log P: 1.6093841
• 摩尔折射率: 88.9541 cm^3
• 极化性: 35.55024 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.52
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4