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

• ChemBase编号: 651639
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(c(C#N)cccn1)Oc1c2c(c(CN3CCOCC3)cc1)cccn2
• Canonical SMILES: N#Cc1cccnc1Oc1ccc(c2c1nccc2)CN1CCOCC1
• InChI: InChI=1S/C20H18N4O2/c21-13-15-3-1-8-23-20(15)26-18-6-5-16(14-24-9-11-25-12-10-24)17-4-2-7-22-19(17)18/h1-8H,9-12,14H2
• InChIKey: DCPQFSBRRPGSDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2033498
• LogD (pH = 7.4): 2.4750156
• Log P: 2.5869653
• 摩尔折射率: 97.7155 cm^3
• 极化性: 38.91667 Å^3
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.95
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 4