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

• ChemBase编号: 362833
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)CN1C(=O)NCC1=O
• InChI: InChI=1S/C17H15FN4O3/c18-13-3-1-11(2-4-13)16(12-5-7-19-8-6-12)21-14(23)10-22-15(24)9-20-17(22)25/h1-8,16H,9-10H2,(H,20,25)(H,21,23)
• InChIKey: GVAIVLIWVKLOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.281302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0043701627
• LogD (pH = 7.4): 0.10029746
• Log P: 0.10191517
• 摩尔折射率: 85.7012 cm^3
• 极化性: 32.727875 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.13
• LOG S: -1.59
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5