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

• ChemBase编号: 746649
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(NC(c1nc(cs1)C)C)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NC(c1scc(n1)C)C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-10(2)17-15(20)13-5-7-14(8-6-13)24(21,22)19-12(4)16-18-11(3)9-23-16/h5-10,12,19H,1-4H3,(H,17,20)
• InChIKey: VGAGHVCQENSAFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8070796
• LogD (pH = 7.4): 1.8059059
• Log P: 1.8072188
• 摩尔折射率: 94.4885 cm^3
• 极化性: 36.830273 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5