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

• ChemBase编号: 471922
• 分子式: C19H18FN3O4
• 平均质量: 371.3623232
• 单一同位素质量: 371.12813429
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2c(F)cccc2)CCO)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)Cc1ccccc1F
• InChI: InChI=1S/C19H18FN3O4/c20-16-4-2-1-3-14(16)11-22(9-10-24)18(26)13-5-7-15(8-6-13)23-12-17(25)21-19(23)27/h1-8,24H,9-12H2,(H,21,25,27)
• InChIKey: UIIBVZWSSFZRPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9063624
• LogD (pH = 7.4): 0.89728355
• Log P: 0.90647954
• 摩尔折射率: 95.7135 cm^3
• 极化性: 35.858997 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.35
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6