4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 574072
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(C(F)(F)F)c2cnccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H17F3N4O2/c1-11-4-5-12(9-14(11)25-8-7-23-17(25)27)16(26)24-15(18(19,20)21)13-3-2-6-22-10-13/h2-6,9-10,15H,7-8H2,1H3,(H,23,27)(H,24,26)
• InChIKey: CJPKEFZMIYFOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.717806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8419771
• LogD (pH = 7.4): 1.9021907
• Log P: 1.9030296
• 摩尔折射率: 92.2336 cm^3
• 极化性: 33.78485 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.98
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5