4-(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbonyl)morpholine-2-carboxylic acid

• ChemBase编号: 826184
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c(=O)c2c(n(c1)CC)nc(cc2)C)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: CCn1cc(C(=O)N2CCOC(C2)C(=O)O)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C17H19N3O5/c1-3-19-8-12(14(21)11-5-4-10(2)18-15(11)19)16(22)20-6-7-25-13(9-20)17(23)24/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,23,24)
• InChIKey: KDHBBZLXYXBBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbonyl)morpholine-2-carboxylic acid
• IUPAC传统名: 4-(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)morpholine-2-carboxylic acid
• 别名: 4-[(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-3-yl)carbonyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1721137
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9248261
• LogD (pH = 7.4): -3.0828009
• Log P: -1.214856
• 摩尔折射率: 89.3445 cm^3
• 极化性: 33.47268 Å^3
• 极化表面积: 100.04 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.81
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3