N-cyclopentyl-3-{methyl[1-(pyridin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 707632
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(N(C(c1ccncc1)C)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C(c1ccncc1)C)C)NC1CCCC1
• InChI: InChI=1S/C20H25N3O3S/c1-15(16-10-12-21-13-11-16)23(2)27(25,26)19-9-5-6-17(14-19)20(24)22-18-7-3-4-8-18/h5-6,9-15,18H,3-4,7-8H2,1-2H3,(H,22,24)
• InChIKey: AUXMJCARAVCRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{methyl[1-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{methyl[1-(pyridin-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-{[methyl(1-pyridin-4-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.112736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2710874
• LogD (pH = 7.4): 2.3774316
• Log P: 2.3790226
• 摩尔折射率: 105.2721 cm^3
• 极化性: 41.135372 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.62
• LOG S: -2.96
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5