3-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 506859
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(NCc1sc(nc1CC)C)c1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CCc1nc(sc1CNS(=O)(=O)c1cccc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C17H23N3O3S2/c1-5-15-16(24-12(4)20-15)10-18-25(22,23)14-8-6-7-13(9-14)17(21)19-11(2)3/h6-9,11,18H,5,10H2,1-4H3,(H,19,21)
• InChIKey: WYZJTIHDWDEAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-{[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl}-N-isopropylbenzamide
• 别名: 3-({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}sulfonyl)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.866704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1199708
• LogD (pH = 7.4): 2.12
• Log P: 2.121328
• 摩尔折射率: 99.5193 cm^3
• 极化性: 38.58185 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: 2.54
• LOG S: -4.15
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6