N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 663908
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2N(CCC2)CC)cc(c1C)C)N
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H25N3O3S/c1-4-19-7-5-6-14(19)10-18-16(20)13-8-11(2)12(3)15(9-13)23(17,21)22/h8-9,14H,4-7,10H2,1-3H3,(H,18,20)(H2,17,21,22)
• InChIKey: LRUQAOKUQYISSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.188473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.392196
• LogD (pH = 7.4): 0.34963784
• Log P: 1.3671849
• 摩尔折射率: 92.2523 cm^3
• 极化性: 35.67308 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.45
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5