2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase编号: 644959
• 分子式: C17H18FN3OS2
• 平均质量: 363.4727232
• 单一同位素质量: 363.08753243
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cc1c(C)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C17H18FN3OS2/c1-10-13(14-5-11(18)3-4-15(14)20-10)6-16(22)19-7-12-8-24-17(21-12)9-23-2/h3-5,8,20H,6-7,9H2,1-2H3,(H,19,22)
• InChIKey: KDLGUSLXOUSESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• 别名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.302032
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6700802
• LogD (pH = 7.4): 2.6701288
• Log P: 2.67013
• 摩尔折射率: 96.7568 cm^3
• 极化性: 37.795254 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.91
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6