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

• ChemBase编号: 821095
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1ccc2c(c1=O)cccn2)CC
• InChI: InChI=1S/C14H17N3O2/c1-3-16(4-2)13(18)10-17-9-7-12-11(14(17)19)6-5-8-15-12/h5-9H,3-4,10H2,1-2H3
• InChIKey: SGUUCPSSJQGPQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.299942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3929404
• LogD (pH = 7.4): 0.39586577
• Log P: 0.3959032
• 摩尔折射率: 72.9259 cm^3
• 极化性: 27.31971 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4