3-{[(1-ethylpyrrolidin-3-yl)methyl]sulfamoyl}-N-methylbenzamide

• ChemBase编号: 752902
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)NC)ccc1)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1cccc(c1)C(=O)NC
• InChI: InChI=1S/C15H23N3O3S/c1-3-18-8-7-12(11-18)10-17-22(20,21)14-6-4-5-13(9-14)15(19)16-2/h4-6,9,12,17H,3,7-8,10-11H2,1-2H3,(H,16,19)
• InChIKey: SIXIUVWJNMQCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylpyrrolidin-3-yl)methyl]sulfamoyl}-N-methylbenzamide
• IUPAC传统名: 3-{[(1-ethylpyrrolidin-3-yl)methyl]sulfamoyl}-N-methylbenzamide
• 别名: 3-({[(1-ethylpyrrolidin-3-yl)methyl]amino}sulfonyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.897654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4849045
• LogD (pH = 7.4): -0.7225981
• Log P: 0.17477357
• 摩尔折射率: 87.4056 cm^3
• 极化性: 33.98602 Å^3
• 极化表面积: 78.51 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: 0.98
• LOG S: -2.41
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5