5-[(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]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 691983
• 分子式: C19H13N5O3
• 平均质量: 359.33822
• 单一同位素质量: 359.1018393
• SMILES: c1(nc(on1)Cn1c(c2c3oc4c(c3ccc2)cccc4)ncc1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H13N5O3/c20-17(25)18-22-15(27-23-18)10-24-9-8-21-19(24)13-6-3-5-12-11-4-1-2-7-14(11)26-16(12)13/h1-9H,10H2,(H2,20,25)
• InChIKey: OQNCXHKYSOHUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(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]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(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]-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.249747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.288246
• LogD (pH = 7.4): 2.6552615
• Log P: 2.663488
• 摩尔折射率: 107.4749 cm^3
• 极化性: 38.61586 Å^3
• 极化表面积: 112.97 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.81
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 4