N-cycloheptyl-3-{[(4-sulfamoylphenyl)methyl]amino}propanamide

• ChemBase编号: 840619
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCCC(=O)NC1CCCCCC1)N
• Canonical SMILES: O=C(NC1CCCCCC1)CCNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H27N3O3S/c18-24(22,23)16-9-7-14(8-10-16)13-19-12-11-17(21)20-15-5-3-1-2-4-6-15/h7-10,15,19H,1-6,11-13H2,(H,20,21)(H2,18,22,23)
• InChIKey: LJPOEEQGSXYFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-{[(4-sulfamoylphenyl)methyl]amino}propanamide
• IUPAC传统名: N-cycloheptyl-3-{[(4-sulfamoylphenyl)methyl]amino}propanamide
• 别名: 3-{[4-(aminosulfonyl)benzyl]amino}-N-cycloheptylpropanamide

理论计算性质

JChem

• Acid pKa: 10.232095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4216564
• LogD (pH = 7.4): 0.16871622
• Log P: 1.3046309
• 摩尔折射率: 94.582 cm^3
• 极化性: 37.869263 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.17
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7