N-cyclopentyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 441459
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)NCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccccn1)NC1CCCC1
• InChI: InChI=1S/C19H23N3O3S/c23-19(22-17-8-1-2-9-17)15-6-5-10-18(14-15)26(24,25)21-13-11-16-7-3-4-12-20-16/h3-7,10,12,14,17,21H,1-2,8-9,11,13H2,(H,22,23)
• InChIKey: HESOJOQHLHEERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-{[(2-pyridin-2-ylethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.8827715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0133276
• LogD (pH = 7.4): 2.055409
• Log P: 2.0572562
• 摩尔折射率: 100.1338 cm^3
• 极化性: 39.301147 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 2.21
• LOG S: -2.51
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6