2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 631881
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CN1C(=O)CNC1=O)CC1CCCO1
• InChI: InChI=1S/C17H20FN3O4/c18-13-5-3-12(4-6-13)9-20(10-14-2-1-7-25-14)16(23)11-21-15(22)8-19-17(21)24/h3-6,14H,1-2,7-11H2,(H,19,24)
• InChIKey: ALBJVZCSFRFTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.744652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17761226
• LogD (pH = 7.4): 0.1775931
• Log P: 0.17761251
• 摩尔折射率: 86.7267 cm^3
• 极化性: 33.25104 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6