N,N-diethyl-3-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 722154
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N(Cc1nccs1)C)CC
• InChI: InChI=1S/C16H21N3O3S2/c1-4-19(5-2)16(20)13-7-6-8-14(11-13)24(21,22)18(3)12-15-17-9-10-23-15/h6-11H,4-5,12H2,1-3H3
• InChIKey: QGRJLNFYFONFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N,N-diethyl-3-[methyl(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide
• 别名: N,N-diethyl-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4944838
• LogD (pH = 7.4): 1.494667
• Log P: 1.4946694
• 摩尔折射率: 95.5263 cm^3
• 极化性: 36.910233 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6