2-methyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1,3-benzothiazole-6-sulfonamide

• ChemBase编号: 700394
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C)NCC1=CCCN(C1)C
• Canonical SMILES: CN1CCC=C(C1)CNS(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C15H19N3O2S2/c1-11-17-14-6-5-13(8-15(14)21-11)22(19,20)16-9-12-4-3-7-18(2)10-12/h4-6,8,16H,3,7,9-10H2,1-2H3
• InChIKey: ZZNOPOMURPLIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1,3-benzothiazole-6-sulfonamide
• IUPAC传统名: 2-methyl-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-1,3-benzothiazole-6-sulfonamide
• 别名: 2-methyl-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1,3-benzothiazole-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.910387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5817379
• LogD (pH = 7.4): 1.0427556
• Log P: 1.3819319
• 摩尔折射率: 89.5121 cm^3
• 极化性: 36.109856 Å^3
• 极化表面积: 62.3 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.86
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3