N-cyclopropyl-4-{[2-(1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 555150
• 分子式: C15H17N3O3S2
• 平均质量: 351.44378
• 单一同位素质量: 351.07113342
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC2)cc1)NCCc1ncsc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCc1ncsc1)NC1CC1
• InChI: InChI=1S/C15H17N3O3S2/c19-15(18-12-3-4-12)11-1-5-14(6-2-11)23(20,21)17-8-7-13-9-22-10-16-13/h1-2,5-6,9-10,12,17H,3-4,7-8H2,(H,18,19)
• InChIKey: AIEZITSQPHUTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[2-(1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[2-(1,3-thiazol-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-({[2-(1,3-thiazol-4-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.896885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.04428
• LogD (pH = 7.4): 1.0433571
• Log P: 1.044584
• 摩尔折射率: 88.2971 cm^3
• 极化性: 34.366 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: 0.85
• LOG S: -2.49
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6