N-cyclopentyl-2-{[(4-sulfamoylphenyl)methyl]amino}propanamide

• ChemBase编号: 376350
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(c1ccc(CNC(C(=O)NC2CCCC2)C)cc1)N
• Canonical SMILES: CC(C(=O)NC1CCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H23N3O3S/c1-11(15(19)18-13-4-2-3-5-13)17-10-12-6-8-14(9-7-12)22(16,20)21/h6-9,11,13,17H,2-5,10H2,1H3,(H,18,19)(H2,16,20,21)
• InChIKey: LSSASLJPXFCDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(4-sulfamoylphenyl)methyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(4-sulfamoylphenyl)methyl]amino}propanamide
• 别名: 2-{[4-(aminosulfonyl)benzyl]amino}-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 10.220065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4599289
• LogD (pH = 7.4): 0.2714341
• Log P: 0.9558083
• 摩尔折射率: 85.1745 cm^3
• 极化性: 34.19544 Å^3
• 极化表面积: 101.29 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: 3
• Log P: 0.56
• LOG S: -2.05
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6