N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 431697
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: C1(=O)N(c2ccc(CC(=O)NC(c3cc(c(cc3)O)F)C)cc2)CCN1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C19H20FN3O3/c1-12(14-4-7-17(24)16(20)11-14)22-18(25)10-13-2-5-15(6-3-13)23-9-8-21-19(23)26/h2-7,11-12,24H,8-10H2,1H3,(H,21,26)(H,22,25)
• InChIKey: UCUUHGALODNSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.395269
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8277462
• LogD (pH = 7.4): 1.7867992
• Log P: 1.8282944
• 摩尔折射率: 94.8965 cm^3
• 极化性: 35.92627 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.47
• LOG S: -1.63
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5