4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(thiolan-3-yl)benzamide

• ChemBase编号: 352654
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)NC2CCSC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ncc[nH]1)NC1CSCC1
• InChI: InChI=1S/C15H18N4O3S2/c20-15(19-12-5-8-23-10-12)11-1-3-13(4-2-11)24(21,22)18-9-14-16-6-7-17-14/h1-4,6-7,12,18H,5,8-10H2,(H,16,17)(H,19,20)
• InChIKey: WTBNQLHRGPIIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(thiolan-3-yl)benzamide
• IUPAC传统名: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(thiolan-3-yl)benzamide
• 别名: 4-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}-N-(tetrahydro-3-thienyl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.873442
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.42920315
• LogD (pH = 7.4): 0.16802248
• Log P: 0.1932316
• 摩尔折射率: 93.7238 cm^3
• 极化性: 36.445225 Å^3
• 极化表面积: 103.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.44
• 极化表面积: 103.95 Å^2