4-[(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)methyl]pyrimidine

• ChemBase编号: 372953
• 分子式: C20H14N4O
• 平均质量: 326.35136
• 单一同位素质量: 326.11676109
• SMILES: c12c(c3n(ccn3)Cc3ncncc3)cccc2c2c(o1)cccc2
• Canonical SMILES: n1ccc(nc1)Cn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H14N4O/c1-2-7-18-15(4-1)16-5-3-6-17(19(16)25-18)20-22-10-11-24(20)12-14-8-9-21-13-23-14/h1-11,13H,12H2
• InChIKey: PXJDCOQUUWZCBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7917857
• LogD (pH = 7.4): 3.1552987
• Log P: 3.1636581
• 摩尔折射率: 104.9346 cm^3
• 极化性: 38.970383 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.94
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3