3-{[(dimethyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 618875
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(NCc1nc(c(s1)C)C)c1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-4-8-17-16(20)13-6-5-7-14(9-13)24(21,22)18-10-15-19-11(2)12(3)23-15/h5-7,9,18H,4,8,10H2,1-3H3,(H,17,20)
• InChIKey: NRWQBCOBBMUGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.862122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9896702
• LogD (pH = 7.4): 1.9889303
• Log P: 1.9902627
• 摩尔折射率: 95.1561 cm^3
• 极化性: 36.752728 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: 3.02
• LOG S: -4.46
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6