N,N-dimethyl-5-[(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)methyl]furan-2-carboxamide

• ChemBase编号: 685817
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(=O)n(ccc2c1cccn2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ccc2c(c1=O)cccn2)C
• InChI: InChI=1S/C16H15N3O3/c1-18(2)16(21)14-6-5-11(22-14)10-19-9-7-13-12(15(19)20)4-3-8-17-13/h3-9H,10H2,1-2H3
• InChIKey: OHHADDUXABHURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[(5-oxo-1,6-naphthyridin-6-yl)methyl]furan-2-carboxamide
• 别名: N,N-dimethyl-5-[(5-oxo-1,6-naphthyridin-6(5H)-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56363654
• LogD (pH = 7.4): 0.5665702
• Log P: 0.5666078
• 摩尔折射率: 81.4813 cm^3
• 极化性: 29.91185 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.76
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 3