N-methyl-N-[4-(2-{[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]amino}acetamido)phenyl]acetamide

• ChemBase编号: 712792
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: C(C(NCC(=O)Nc1ccc(N(C(=O)C)C)cc1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CNC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H19F3N4O2/c1-12(26)25(2)15-7-5-14(6-8-15)24-16(27)11-23-17(18(19,20)21)13-4-3-9-22-10-13/h3-10,17,23H,11H2,1-2H3,(H,24,27)
• InChIKey: YCGBYSOKRLDZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[4-(2-{[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]amino}acetamido)phenyl]acetamide
• IUPAC传统名: N-methyl-N-[4-(2-{[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]amino}acetamido)phenyl]acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.6024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3346126
• LogD (pH = 7.4): 1.3427422
• Log P: 1.3428471
• 摩尔折射率: 94.6102 cm^3
• 极化性: 35.10645 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.53
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6