4-(2,4-dioxoimidazolidin-1-yl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}benzamide

• ChemBase编号: 451489
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCC2(c3ccc(cc3)F)CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)22(11-1-2-12-22)14-24-20(28)15-3-9-18(10-4-15)26-13-19(27)25-21(26)29/h3-10H,1-2,11-14H2,(H,24,28)(H,25,27,29)
• InChIKey: HJPSCIDVJWUDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8298345
• LogD (pH = 7.4): 2.820756
• Log P: 2.8299518
• 摩尔折射率: 105.549 cm^3
• 极化性: 39.973843 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.88
• LOG S: -4.54
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5