2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 747331
• 分子式: C17H18FN3OS2
• 平均质量: 363.4727232
• 单一同位素质量: 363.08753243
• SMILES: n1c(scc1CC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H18FN3OS2/c1-3-23-17-20-14(10-24-17)8-16(22)21(2)9-13-7-11-6-12(18)4-5-15(11)19-13/h4-7,10,19H,3,8-9H2,1-2H3
• InChIKey: HBQPAYHCGWAMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.72259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.747465
• LogD (pH = 7.4): 3.7474818
• Log P: 3.747482
• 摩尔折射率: 96.6406 cm^3
• 极化性: 37.88605 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.98
• LOG S: -4.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6