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

• ChemBase编号: 589791
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-3-18-8-7-13(11-18)10-16-22(20,21)15-6-4-5-14(9-15)17-12(2)19/h4-6,9,13,16H,3,7-8,10-11H2,1-2H3,(H,17,19)
• InChIKey: IWSTWJRSSKPJTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.56
• LOG S: -2.05
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.3277304
• LogD (pH = 7.4): -0.5659361
• Log P: 0.34934074
• 摩尔折射率: 88.2935 cm^3
• 极化性: 34.18723 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
• Acid pKa: 10.041601
• 质子受体: 4
• 质子供体: 2