N-(3-fluoro-2-methylphenyl)-2-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}acetamide

• ChemBase编号: 714172
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: C(C(NCC(=O)Nc1c(c(F)ccc1)C)c1ncccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CNC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H15F4N3O/c1-10-11(17)5-4-7-12(10)23-14(24)9-22-15(16(18,19)20)13-6-2-3-8-21-13/h2-8,15,22H,9H2,1H3,(H,23,24)
• InChIKey: VQSCODBPUVDLFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-{[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]amino}acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-[(2,2,2-trifluoro-1-pyridin-2-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.185815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1222084
• LogD (pH = 7.4): 3.1307445
• Log P: 3.130855
• 摩尔折射率: 81.4418 cm^3
• 极化性: 29.898478 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.35
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5