N-methyl-2-[({2-[(naphthalen-1-yl)amino]-1,3-thiazol-5-yl}methyl)amino]ethane-1-sulfonamide

• ChemBase编号: 741243
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: S(=O)(=O)(CCNCc1sc(nc1)Nc1c2c(ccc1)cccc2)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1cnc(s1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C17H20N4O2S2/c1-18-25(22,23)10-9-19-11-14-12-20-17(24-14)21-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,12,18-19H,9-11H2,1H3,(H,20,21)
• InChIKey: IVMRHJQPQHFYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[({2-[(naphthalen-1-yl)amino]-1,3-thiazol-5-yl}methyl)amino]ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-({[2-(naphthalen-1-ylamino)-1,3-thiazol-5-yl]methyl}amino)ethanesulfonamide
• 别名: N-methyl-2-({[2-(1-naphthylamino)-1,3-thiazol-5-yl]methyl}amino)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.640317
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1273142
• LogD (pH = 7.4): 1.7530891
• Log P: 2.1055703
• 摩尔折射率: 99.8266 cm^3
• 极化性: 40.52691 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.08
• LOG S: -3.57
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7