4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]benzamide

• ChemBase编号: 791282
• 分子式: C18H16FN3O4
• 平均质量: 357.3357432
• 单一同位素质量: 357.11248423
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2ccc(cc2)F)CO)cc1
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H16FN3O4/c19-13-5-1-11(2-6-13)15(10-23)20-17(25)12-3-7-14(8-4-12)22-9-16(24)21-18(22)26/h1-8,15,23H,9-10H2,(H,20,25)(H,21,24,26)
• InChIKey: FPZBLGHXLKCYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7424534
• LogD (pH = 7.4): 0.7333746
• Log P: 0.7425705
• 摩尔折射率: 90.487 cm^3
• 极化性: 34.0329 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.54
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5