5-amino-3-[2-(prop-2-en-1-yloxy)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 696146
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C20H20N4O/c1-2-11-25-16-6-4-3-5-14(16)17-15(12-21)20(22)23-18-13-7-9-24(10-8-13)19(17)18/h2-6,13H,1,7-11H2,(H2,22,23)
• InChIKey: ZPWSVXDWQXBZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[2-(prop-2-en-1-yloxy)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[2-(prop-2-en-1-yloxy)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 8-[2-(allyloxy)phenyl]-6-amino-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1284573
• LogD (pH = 7.4): 3.1338067
• Log P: 3.1338754
• 摩尔折射率: 100.157 cm^3
• 极化性: 38.142746 Å^3
• 极化表面积: 75.17 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.18
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 4