N-cyclopentyl-3-{[2-(1,3-thiazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 828330
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)NCCc1nccs1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1nccs1)NC1CCCC1
• InChI: InChI=1S/C17H21N3O3S2/c21-17(20-14-5-1-2-6-14)13-4-3-7-15(12-13)25(22,23)19-9-8-16-18-10-11-24-16/h3-4,7,10-12,14,19H,1-2,5-6,8-9H2,(H,20,21)
• InChIKey: QRKNWEWSTVICLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[2-(1,3-thiazol-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[2-(1,3-thiazol-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[2-(1,3-thiazol-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9250162
• LogD (pH = 7.4): 1.9241471
• Log P: 1.925416
• 摩尔折射率: 97.3483 cm^3
• 极化性: 38.02661 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: 2.7
• LOG S: -4.27
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6