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

• ChemBase编号: 820487
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(c2cc(c(cc2)OC)F)C)ccc1C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C20H22FN3O3/c1-12-4-5-15(11-17(12)24-9-8-22-20(24)26)19(25)23-13(2)14-6-7-18(27-3)16(21)10-14/h4-7,10-11,13H,8-9H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: OZPHUZXVDQDMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5074444
• LogD (pH = 7.4): 2.5074444
• Log P: 2.5074444
• 摩尔折射率: 100.3686 cm^3
• 极化性: 37.54592 Å^3
• 极化表面积: 70.67 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: 2.04
• LOG S: -3.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5