4,4,4-trifluoro-N-methyl-N-(quinolin-5-ylmethyl)butanamide

• ChemBase编号: 737318
• 分子式: C15H15F3N2O
• 平均质量: 296.2876096
• 单一同位素质量: 296.11364777
• SMILES: C(CCC(=O)N(Cc1c2c(nccc2)ccc1)C)(F)(F)F
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCC(F)(F)F
• InChI: InChI=1S/C15H15F3N2O/c1-20(14(21)7-8-15(16,17)18)10-11-4-2-6-13-12(11)5-3-9-19-13/h2-6,9H,7-8,10H2,1H3
• InChIKey: XZQFQSNXCDBDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-methyl-N-(quinolin-5-ylmethyl)butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-methyl-N-(quinolin-5-ylmethyl)butanamide
• 别名: 4,4,4-trifluoro-N-methyl-N-(5-quinolinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6163723
• LogD (pH = 7.4): 2.6342247
• Log P: 2.6344576
• 摩尔折射率: 72.8044 cm^3
• 极化性: 28.349676 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.14
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5