1-(3-{2-[(4-fluorophenyl)methyl]morpholine-4-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 496063
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CC(OCC2)Cc2ccc(F)cc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H22FN3O3/c22-17-6-4-15(5-7-17)12-19-14-24(10-11-28-19)20(26)16-2-1-3-18(13-16)25-9-8-23-21(25)27/h1-7,13,19H,8-12,14H2,(H,23,27)
• InChIKey: PMIILVSIKQVYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(4-fluorophenyl)methyl]morpholine-4-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{2-[(4-fluorophenyl)methyl]morpholine-4-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{[2-(4-fluorobenzyl)-4-morpholinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.088723
• LogD (pH = 7.4): 2.0887232
• Log P: 2.0887232
• 摩尔折射率: 102.8418 cm^3
• 极化性: 38.75368 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4