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

• ChemBase编号: 421255
• 分子式: C21H15FN4O2
• 平均质量: 374.3678032
• 单一同位素质量: 374.11790396
• SMILES: n1c2ncccc2ccc1C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H15FN4O2/c22-16-7-1-2-8-18(16)28-21-15(6-4-12-24-21)13-25-20(27)17-10-9-14-5-3-11-23-19(14)26-17/h1-12H,13H2,(H,25,27)
• InChIKey: IVSPPRHHPOMWPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4425898
• LogD (pH = 7.4): 3.4426458
• Log P: 3.4426467
• 摩尔折射率: 102.2247 cm^3
• 极化性: 38.739197 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: 2.24
• LOG S: -3.84
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5