N-(furan-3-ylmethyl)-N-methyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide

• ChemBase编号: 785810
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(=O)n(ccc2c1cccn2)CC(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C16H15N3O3/c1-18(9-12-5-8-22-11-12)15(20)10-19-7-4-14-13(16(19)21)3-2-6-17-14/h2-8,11H,9-10H2,1H3
• InChIKey: ZUXMYHHZTMSRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)acetamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-(5-oxo-1,6-naphthyridin-6-yl)acetamide
• 别名: N-(3-furylmethyl)-N-methyl-2-(5-oxo-1,6-naphthyridin-6(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.28044
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5440431
• LogD (pH = 7.4): 0.5469685
• Log P: 0.54700595
• 摩尔折射率: 80.5547 cm^3
• 极化性: 30.115078 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.0
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4