N-cyclopentyl-3-{[1-(6-methylpyridin-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 366063
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(NC(c1cnc(cc1)C)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: Cc1ccc(cn1)C(NS(=O)(=O)c1cccc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H25N3O3S/c1-14-10-11-17(13-21-14)15(2)23-27(25,26)19-9-5-6-16(12-19)20(24)22-18-7-3-4-8-18/h5-6,9-13,15,18,23H,3-4,7-8H2,1-2H3,(H,22,24)
• InChIKey: BUNRDRXVKIHIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[1-(6-methylpyridin-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[1-(6-methylpyridin-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[1-(6-methylpyridin-3-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.859823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0108929
• LogD (pH = 7.4): 2.2804017
• Log P: 2.2867167
• 摩尔折射率: 104.9669 cm^3
• 极化性: 41.060642 Å^3
• 极化表面积: 88.16 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: 2.6
• LOG S: -2.94
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5