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

• ChemBase编号: 462570
• 分子式: C17H23N3O3S2
• 平均质量: 381.51282
• 单一同位素质量: 381.11808361
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCc1nc(cs1)C(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1scc(n1)C(C)C)C
• InChI: InChI=1S/C17H23N3O3S2/c1-12(2)15-11-24-16(19-15)8-9-18-25(22,23)14-7-5-6-13(10-14)17(21)20(3)4/h5-7,10-12,18H,8-9H2,1-4H3
• InChIKey: RIKKVLHLEAKDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8810005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1690595
• LogD (pH = 7.4): 2.168011
• Log P: 2.1692824
• 摩尔折射率: 99.6247 cm^3
• 极化性: 38.661076 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.12
• LOG S: -3.79
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6