5-[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]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 621628
• 分子式: C21H16N4O3
• 平均质量: 372.37674
• 单一同位素质量: 372.12224039
• SMILES: c12c(c3n(ccn3)CCc3c(=O)[nH]c(=O)[nH]c3)cccc2c2c(o1)cccc2
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CCn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H16N4O3/c26-20-13(12-23-21(27)24-20)8-10-25-11-9-22-19(25)16-6-3-5-15-14-4-1-2-7-17(14)28-18(15)16/h1-7,9,11-12H,8,10H2,(H2,23,24,26,27)
• InChIKey: LZGLIZBCCWCJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[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]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[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]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.953419
• LogD (pH = 7.4): 2.3376493
• Log P: 2.34795
• 摩尔折射率: 112.7747 cm^3
• 极化性: 41.73879 Å^3
• 极化表面积: 89.16 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.75
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4