N,N-dimethyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanamide

• ChemBase编号: 724581
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(=O)c2c(cc1)nccc2)C(C(=O)N(C)C)CC
• Canonical SMILES: CCC(n1ccc2c(c1=O)cccn2)C(=O)N(C)C
• InChI: InChI=1S/C14H17N3O2/c1-4-12(14(19)16(2)3)17-9-7-11-10(13(17)18)6-5-8-15-11/h5-9,12H,4H2,1-3H3
• InChIKey: QJWLSMMCBMPYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.067316
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77062887
• LogD (pH = 7.4): 0.77353674
• Log P: 0.77357394
• 摩尔折射率: 72.4466 cm^3
• 极化性: 27.319677 Å^3
• 极化表面积: 53.51 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: 0.58
• LOG S: -1.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3