1-[2-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)ethyl]imidazolidin-2-one

• ChemBase编号: 654287
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12c(c3n(ccn3)CCN3C(=O)NCC3)cccc2c2c(o1)cccc2
• Canonical SMILES: O=C1NCCN1CCn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H18N4O2/c25-20-22-9-11-24(20)13-12-23-10-8-21-19(23)16-6-3-5-15-14-4-1-2-7-17(14)26-18(15)16/h1-8,10H,9,11-13H2,(H,22,25)
• InChIKey: BSNJJAZXVYCBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)ethyl]imidazolidin-2-one
• 别名: 1-[2-(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.097967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8543926
• LogD (pH = 7.4): 2.2362583
• Log P: 2.2453678
• 摩尔折射率: 108.0746 cm^3
• 极化性: 40.170994 Å^3
• 极化表面积: 63.3 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: 3.07
• LOG S: -5.46
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4