1-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]-3-methylimidazolidin-2-one

• ChemBase编号: 325230
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C1(=O)N(CCN1C)c1ccc(NCC2(c3ccc(cc3)F)COCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C21H24FN3O2/c1-24-11-12-25(20(24)26)19-8-6-18(7-9-19)23-14-21(10-13-27-15-21)16-2-4-17(22)5-3-16/h2-9,23H,10-15H2,1H3
• InChIKey: FJCQPHYGZBZBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]-3-methylimidazolidin-2-one
• IUPAC传统名: 1-[4-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)phenyl]-3-methylimidazolidin-2-one
• 别名: 1-[4-({[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)phenyl]-3-methyl-2-imidazolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2311037
• LogD (pH = 7.4): 2.2770953
• Log P: 2.2777145
• 摩尔折射率: 103.9798 cm^3
• 极化性: 38.786606 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5