2-hydroxy-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase编号: 221592
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(=O)n2c(nc3c1c(c(cc3)O)CC=C)CCCCC2
• Canonical SMILES: C=CCc1c(O)ccc2c1c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C16H18N2O2/c1-2-6-11-13(19)9-8-12-15(11)16(20)18-10-5-3-4-7-14(18)17-12/h2,8-9,19H,1,3-7,10H2
• InChIKey: NYOGAOMLDBVPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC传统名: 2-hydroxy-1-(prop-2-en-1-yl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

登记号

• PubChem SID: 164277502
• PubChem CID: 29147762

理论计算性质

• Acid pKa: 8.458705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.898907
• LogD (pH = 7.4): 2.872192
• Log P: 2.9082623
• 摩尔折射率: 80.6521 cm^3
• 极化性: 29.341627 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds