6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 793283
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(noc1C1CCCC1)Cn1c(=O)c2c(cc1)nccc2
• Canonical SMILES: O=c1n(ccc2c1cccn2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H16N4O2/c21-16-12-6-3-8-17-13(12)7-9-20(16)10-14-18-15(22-19-14)11-4-1-2-5-11/h3,6-9,11H,1-2,4-5,10H2
• InChIKey: MVPNQRJVZIBAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,6-naphthyridin-5-one
• 别名: 6-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5537634
• LogD (pH = 7.4): 2.5567095
• Log P: 2.5567474
• 摩尔折射率: 81.5098 cm^3
• 极化性: 30.03017 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.83
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3