5-chloro-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 685505
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H15ClN4O3/c1-11-4-5-14(10-21-11)26-18-12(3-2-6-20-18)8-22-16(24)15-7-13(19)9-23-17(15)25/h2-7,9-10H,8H2,1H3,(H,22,24)(H,23,25)
• InChIKey: NGFJBLXRNOAMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.238032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90762275
• LogD (pH = 7.4): 1.0370855
• Log P: 1.044678
• 摩尔折射率: 96.9993 cm^3
• 极化性: 36.609745 Å^3
• 极化表面积: 93.21 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: 2
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5