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

• ChemBase编号: 664014
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(=O)c2c(cc1)nccc2)C(C(=O)NC(C)(C)C)CC
• Canonical SMILES: CCC(n1ccc2c(c1=O)cccn2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C16H21N3O2/c1-5-13(14(20)18-16(2,3)4)19-10-8-12-11(15(19)21)7-6-9-17-12/h6-10,13H,5H2,1-4H3,(H,18,20)
• InChIKey: CYWZRNOAMJMROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6009125
• LogD (pH = 7.4): 1.6038203
• Log P: 1.6038575
• 摩尔折射率: 81.3555 cm^3
• 极化性: 30.995628 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.51
• LOG S: -2.59
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4