[benzyl(methyl)sulfamoyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 453531
• 分子式: C16H23N3O2S2
• 平均质量: 353.50272
• 单一同位素质量: 353.12316899
• SMILES: S(=O)(=O)(N(C(c1nc(sc1C)C)C)C)N(Cc1ccccc1)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(S(=O)(=O)N(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C16H23N3O2S2/c1-12(16-13(2)22-14(3)17-16)19(5)23(20,21)18(4)11-15-9-7-6-8-10-15/h6-10,12H,11H2,1-5H3
• InChIKey: GKLXBRDTJKLJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [benzyl(methyl)sulfamoyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: [benzyl(methyl)sulfamoyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-benzyl-N'-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,N'-dimethylsulfamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4271548
• LogD (pH = 7.4): 2.4302614
• Log P: 2.430301
• 摩尔折射率: 94.3307 cm^3
• 极化性: 37.26936 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.52
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4