2-methoxy-4-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carbonitrile

• ChemBase编号: 384799
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(Oc2c3c(c(CN4CCOCC4)cc2)cccn3)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)Oc1ccc(c2c1nccc2)CN1CCOCC1
• InChI: InChI=1S/C21H20N4O3/c1-26-21-17(13-22)18(6-8-24-21)28-19-5-4-15(14-25-9-11-27-12-10-25)16-3-2-7-23-20(16)19/h2-8H,9-12,14H2,1H3
• InChIKey: LGKRAEZADLUUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0328499
• LogD (pH = 7.4): 2.3142474
• Log P: 2.429294
• 摩尔折射率: 104.1787 cm^3
• 极化性: 41.426075 Å^3
• 极化表面积: 80.5 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: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.92
• 极化表面积: 80.5 Å^2
• 可自由旋转的化学键: 5