3-[2-oxo-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 756852
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N4O2/c23-17(21-9-7-15-13(10-21)4-3-8-19-15)11-22-12-20-16-6-2-1-5-14(16)18(22)24/h1-6,8,12H,7,9-11H2
• InChIKey: BRIDFXMHHHWOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-oxoethyl]quinazolin-4-one
• 别名: 3-[2-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-oxoethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.188047
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6193537
• LogD (pH = 7.4): 0.64301336
• Log P: 0.6433233
• 摩尔折射率: 90.6838 cm^3
• 极化性: 33.369144 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -0.91
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2