2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}acetamide

• ChemBase编号: 838496
• 分子式: C16H18FN3O2S
• 平均质量: 335.3964232
• 单一同位素质量: 335.11037605
• SMILES: c1(sc(nc1C)C)CC(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H18FN3O2S/c1-10-14(23-11(2)20-10)9-15(21)18-7-8-19-16(22)12-3-5-13(17)6-4-12/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XICLAJOPEXSXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}acetamide
• 别名: N-(2-{[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino}ethyl)-4-fluorobenzamide

理论计算性质

Provided by Chembridge

• Log P: 1.56
• LOG S: -2.98
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 86.3897 cm^3
• 极化性: 32.38175 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.278745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0902531
• LogD (pH = 7.4): 1.09211
• Log P: 1.0921339