N-[2-(2-fluorophenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 460888
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCc2c(F)cccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C19H20FN3O2/c1-13-6-7-15(12-17(13)23-11-10-22-19(23)25)18(24)21-9-8-14-4-2-3-5-16(14)20/h2-7,12H,8-11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: FQCOIBOOKNKPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.824269
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5372016
• LogD (pH = 7.4): 2.537202
• Log P: 2.537202
• 摩尔折射率: 94.2416 cm^3
• 极化性: 35.00789 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5