9-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 619462
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NCc1nc(on1)C(C)C
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H18N4O3/c1-10(2)18-20-14(21-25-18)8-19-17(24)13-9-22-7-6-11-4-3-5-12(15(11)22)16(13)23/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
• InChIKey: QRVUFTWHFKLQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.224803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.188384
• LogD (pH = 7.4): 2.1883783
• Log P: 2.1883843
• 摩尔折射率: 93.7378 cm^3
• 极化性: 34.034897 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4