1-{2-[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 391524
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCN1C(=O)NCC1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(CCN2CCNC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-16-8-9-17(26-16)19-18(15-6-4-3-5-7-15)22-14-24(19)13-12-23-11-10-21-20(23)25/h3-9,14H,2,10-13H2,1H3,(H,21,25)
• InChIKey: RTLFDXSNJXXVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(5-ethylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[5-(5-ethylfuran-2-yl)-4-phenylimidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-{2-[5-(5-ethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.708535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3725984
• LogD (pH = 7.4): 2.4245162
• Log P: 2.4252288
• 摩尔折射率: 99.6467 cm^3
• 极化性: 40.357018 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.99
• LOG S: -4.31
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6