N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide

• ChemBase编号: 658247
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: n1c2ncccc2ccc1C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H18N4O2/c1-15-6-2-3-9-19(15)28-22-17(8-5-13-24-22)14-25-21(27)18-11-10-16-7-4-12-23-20(16)26-18/h2-13H,14H2,1H3,(H,25,27)
• InChIKey: KFCDQIMYIZLEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1,8-naphthyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.36249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8132987
• LogD (pH = 7.4): 3.8133652
• Log P: 3.8133662
• 摩尔折射率: 107.0495 cm^3
• 极化性: 40.847347 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5