4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 760772
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(C(F)(F)F)cccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2/c1-12-6-7-13(10-16(12)25-9-8-23-18(25)27)17(26)24-11-14-4-2-3-5-15(14)19(20,21)22/h2-7,10H,8-9,11H2,1H3,(H,23,27)(H,24,26)
• InChIKey: NVBPSOZFGDMWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2-(trifluoromethyl)benzyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 2.35
• LOG S: -3.96
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2

JChem

• 摩尔折射率: 95.2439 cm^3
• 极化性: 34.59645 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.745897
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9836872
• LogD (pH = 7.4): 2.9836872
• Log P: 2.9836872