N-benzyl[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]sulfonamide

• ChemBase编号: 689952
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: c12nc(sc1CCCC2NS(=O)(=O)NCc1ccccc1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H19N3O2S2/c1-11-17-15-13(8-5-9-14(15)21-11)18-22(19,20)16-10-12-6-3-2-4-7-12/h2-4,6-7,13,16,18H,5,8-10H2,1H3
• InChIKey: UDKDEAIQRCTVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]sulfonamide
• IUPAC传统名: N-benzyl[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]sulfonamide
• 别名: N-benzyl-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)sulfamide

理论计算性质

JChem

• Acid pKa: 9.806649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0391412
• LogD (pH = 7.4): 2.0402024
• Log P: 2.0417454
• 摩尔折射率: 87.1821 cm^3
• 极化性: 34.712654 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.64
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3