methyl[(2-phenyl-1,3-thiazol-4-yl)methyl](3,3,3-trifluoropropyl)amine

• ChemBase编号: 600743
• 分子式: C14H15F3N2S
• 平均质量: 300.3425096
• 单一同位素质量: 300.09080415
• SMILES: n1c(scc1CN(CCC(F)(F)F)C)c1ccccc1
• Canonical SMILES: CN(Cc1csc(n1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C14H15F3N2S/c1-19(8-7-14(15,16)17)9-12-10-20-13(18-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
• InChIKey: BEULQQYXSKGZEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6409316
• LogD (pH = 7.4): 3.6525476
• Log P: 3.7073216
• 摩尔折射率: 84.2904 cm^3
• 极化性: 28.292727 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 4.18
• LOG S: -3.95
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5