14-[(E)-2-(furan-2-yl)ethenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 550172
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c12nc3n(c1C(/C=C/c1occc1)CC(=O)NC2)cccc3
• Canonical SMILES: O=C1NCc2c(C(C1)/C=C/c1ccco1)n1c(n2)cccc1
• InChI: InChI=1S/C17H15N3O2/c21-16-10-12(6-7-13-4-3-9-22-13)17-14(11-18-16)19-15-5-1-2-8-20(15)17/h1-9,12H,10-11H2,(H,18,21)/b7-6+
• InChIKey: ORMKTHLAUWZHIL-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 14-[(E)-2-(furan-2-yl)ethenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[(E)-2-(furan-2-yl)ethenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[(E)-2-(2-furyl)vinyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.652639
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6650424
• LogD (pH = 7.4): 1.0170767
• Log P: 1.0243318
• 摩尔折射率: 83.9039 cm^3
• 极化性: 31.104773 Å^3
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.17
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 2