1-{5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 635426
• 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(c3ccc(cc3)F)OCC2)ccc1C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C21H22FN3O3/c1-14-2-3-16(12-18(14)25-9-8-23-21(25)27)20(26)24-10-11-28-19(13-24)15-4-6-17(22)7-5-15/h2-7,12,19H,8-11,13H2,1H3,(H,23,27)
• InChIKey: QKXBJGAFWHJVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[2-(4-fluorophenyl)-4-morpholinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3134832
• LogD (pH = 7.4): 2.3134832
• Log P: 2.3134832
• 摩尔折射率: 103.128 cm^3
• 极化性: 38.675816 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3