6-[2-(oxolan-3-yl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 773586
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(=O)c2c(ccn1CCC1COCC1)nccc2
• Canonical SMILES: O=c1n(CCC2COCC2)ccc2c1cccn2
• InChI: InChI=1S/C14H16N2O2/c17-14-12-2-1-6-15-13(12)4-8-16(14)7-3-11-5-9-18-10-11/h1-2,4,6,8,11H,3,5,7,9-10H2
• InChIKey: HJOQSYQRNDXAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(oxolan-3-yl)ethyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[2-(oxolan-3-yl)ethyl]-1,6-naphthyridin-5-one
• 别名: 6-[2-(tetrahydrofuran-3-yl)ethyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98267984
• LogD (pH = 7.4): 0.9856434
• Log P: 0.9856813
• 摩尔折射率: 69.022 cm^3
• 极化性: 26.067684 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 0.71
• LOG S: -1.59
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3