1-[2-({[3-(3-fluorophenyl)oxolan-3-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 336838
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: C1(=O)N(CCN1)CCNCC1(c2cc(F)ccc2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(CNCCN2CCNC2=O)COCC1
• InChI: InChI=1S/C16H22FN3O2/c17-14-3-1-2-13(10-14)16(4-9-22-12-16)11-18-5-7-20-8-6-19-15(20)21/h1-3,10,18H,4-9,11-12H2,(H,19,21)
• InChIKey: HBEDEVQBISMDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.631264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5591085
• LogD (pH = 7.4): -1.2538854
• Log P: 0.5588984
• 摩尔折射率: 81.8361 cm^3
• 极化性: 31.461905 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.41
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6