N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide

• ChemBase编号: 558776
• 分子式: C23H19N3O2
• 平均质量: 369.41586
• 单一同位素质量: 369.14772686
• SMILES: c1(c(CNC(=O)c2cc3c(nccc3)cc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C23H19N3O2/c1-16-6-2-3-9-21(16)28-23-19(8-5-13-25-23)15-26-22(27)18-10-11-20-17(14-18)7-4-12-24-20/h2-14H,15H2,1H3,(H,26,27)
• InChIKey: BQAGEHLGUNPDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.922921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3066754
• LogD (pH = 7.4): 4.3200107
• Log P: 4.3201838
• 摩尔折射率: 108.0056 cm^3
• 极化性: 42.43502 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.87
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5