2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 739533
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cn1ccc2c(c1=O)cccn2)NCC1CCCO1
• InChI: InChI=1S/C15H17N3O3/c19-14(17-9-11-3-2-8-21-11)10-18-7-5-13-12(15(18)20)4-1-6-16-13/h1,4-7,11H,2-3,8-10H2,(H,17,19)
• InChIKey: MWAACYBTXDVJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-oxo-1,6-naphthyridin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(5-oxo-1,6-naphthyridin-6(5H)-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.779906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12576258
• LogD (pH = 7.4): -0.122837186
• Log P: -0.12279974
• 摩尔折射率: 76.7867 cm^3
• 极化性: 29.154423 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.1
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4