2-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 769149
• 分子式: C17H20FN3O2S2
• 平均质量: 381.4880032
• 单一同位素质量: 381.09809712
• SMILES: n1c(scc1CC(=O)NC(C(=O)Nc1cc(ccc1C)F)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C17H20FN3O2S2/c1-4-24-17-20-13(9-25-17)8-15(22)19-11(3)16(23)21-14-7-12(18)6-5-10(14)2/h5-7,9,11H,4,8H2,1-3H3,(H,19,22)(H,21,23)
• InChIKey: TYKNKOHBXMSMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: 2-({[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}amino)-N-(5-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.504217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.775023
• LogD (pH = 7.4): 3.77501
• Log P: 3.7750406
• 摩尔折射率: 100.0643 cm^3
• 极化性: 37.568832 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7