N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 337582
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC2CN(CC2)CC)CC)cc1)N
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)S(=O)(=O)N)CC1CCN(C1)CC
• InChI: InChI=1S/C16H25N3O3S/c1-3-18-10-9-13(11-18)12-19(4-2)16(20)14-5-7-15(8-6-14)23(17,21)22/h5-8,13H,3-4,9-12H2,1-2H3,(H2,17,21,22)
• InChIKey: FTOIKKVDBFZZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.008221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5903
• LogD (pH = 7.4): -1.0691414
• Log P: 0.3441897
• 摩尔折射率: 92.1542 cm^3
• 极化性: 35.82213 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.09
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6