[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(2-fluorophenyl)propan-2-yl]amine

• ChemBase编号: 332215
• 分子式: C16H21FN2S
• 平均质量: 292.4147432
• 单一同位素质量: 292.1409479
• SMILES: n1c(c(sc1C)CNC(Cc1c(F)cccc1)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(Cc1ccccc1F)C)C
• InChI: InChI=1S/C16H21FN2S/c1-4-15-16(20-12(3)19-15)10-18-11(2)9-13-7-5-6-8-14(13)17/h5-8,11,18H,4,9-10H2,1-3H3
• InChIKey: HZWUYAIFTFSJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(2-fluorophenyl)propan-2-yl]amine
• IUPAC传统名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl][1-(2-fluorophenyl)propan-2-yl]amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-fluorophenyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7892064
• LogD (pH = 7.4): 2.2228844
• Log P: 3.8502088
• 摩尔折射率: 81.9604 cm^3
• 极化性: 31.521858 Å^3
• 极化表面积: 24.92 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: 3.88
• LOG S: -3.64
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 6