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

• ChemBase编号: 598171
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12nc3n(c1C(/C=C/c1c(OC)cccc1)CC(=O)NC2)cccc3
• Canonical SMILES: COc1ccccc1/C=C/C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C20H19N3O2/c1-25-17-7-3-2-6-14(17)9-10-15-12-19(24)21-13-16-20(15)23-11-5-4-8-18(23)22-16/h2-11,15H,12-13H2,1H3,(H,21,24)/b10-9+
• InChIKey: YFJBZHJPWHTAIC-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 14-[(E)-2-(2-methoxyphenyl)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-(2-methoxyphenyl)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-methoxyphenyl)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: 14.027978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4471194
• LogD (pH = 7.4): 1.7991602
• Log P: 1.8064139
• 摩尔折射率: 97.9762 cm^3
• 极化性: 36.753674 Å^3
• 极化表面积: 55.63 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: 1.72
• LOG S: -3.1
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3