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

• ChemBase编号: 334108
• 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(CC)C)ccc1)NCCc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CCNS(=O)(=O)c1cccc(c1)C(=O)N(CC)C
• InChI: InChI=1S/C17H23N3O3S2/c1-4-16-19-14(12-24-16)9-10-18-25(22,23)15-8-6-7-13(11-15)17(21)20(3)5-2/h6-8,11-12,18H,4-5,9-10H2,1-3H3
• InChIKey: BTTFRMKSRXDDHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9815685
• LogD (pH = 7.4): 1.9818156
• Log P: 1.9831041
• 摩尔折射率: 99.7988 cm^3
• 极化性: 38.662167 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.46
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7