2-methyl-N-[(2-phenoxypyridin-3-yl)methyl]-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 787515
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c1(c(nc2c(c1)cccn2)C)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1cc2cccnc2nc1C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C22H18N4O2/c1-15-19(13-16-7-5-11-23-20(16)26-15)21(27)25-14-17-8-6-12-24-22(17)28-18-9-3-2-4-10-18/h2-13H,14H2,1H3,(H,25,27)
• InChIKey: PSIHFGNQIPWLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0453954
• LogD (pH = 7.4): 3.0454636
• Log P: 3.0454645
• 摩尔折射率: 106.9718 cm^3
• 极化性: 40.84152 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: 2.74
• LOG S: -4.24
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5