N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 510737
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(C(=O)N(Cc2oc(cc2)C)C)ccc2c1nccc2
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1ccc2c(n1)nccc2)C
• InChI: InChI=1S/C16H15N3O2/c1-11-5-7-13(21-11)10-19(2)16(20)14-8-6-12-4-3-9-17-15(12)18-14/h3-9H,10H2,1-2H3
• InChIKey: QBFKWFAGNGJIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,8-naphthyridine-2-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9063543
• LogD (pH = 7.4): 1.9063565
• Log P: 1.9063565
• 摩尔折射率: 80.0482 cm^3
• 极化性: 30.118677 Å^3
• 极化表面积: 59.23 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: 0.94
• LOG S: -2.06
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3