N-[4-(furan-2-yl)butan-2-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 725407
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)c1cn2CCc3c2c(c1=O)ccc3)CCc1ccco1
• InChI: InChI=1S/C20H20N2O3/c1-13(7-8-15-5-3-11-25-15)21-20(24)17-12-22-10-9-14-4-2-6-16(18(14)22)19(17)23/h2-6,11-13H,7-10H2,1H3,(H,21,24)
• InChIKey: HQFCYWHWOZXDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[3-(2-furyl)-1-methylpropyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.679727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6083443
• LogD (pH = 7.4): 2.6083446
• Log P: 2.6083446
• 摩尔折射率: 96.2886 cm^3
• 极化性: 35.823772 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.72
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5