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

• ChemBase编号: 421619
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(N(C(c1nc(cs1)C)C)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: Cc1csc(n1)C(N(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-11-10-23-15(17-11)12(2)19(5)24(21,22)14-8-6-7-13(9-14)16(20)18(3)4/h6-10,12H,1-5H3
• InChIKey: SEPHNHIFNWKARQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4810667
• LogD (pH = 7.4): 1.4811864
• Log P: 1.4811879
• 摩尔折射率: 95.1145 cm^3
• 极化性: 36.829487 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.7
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4