4,6-dimethyl-2-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carbonitrile

• ChemBase编号: 663128
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(c(cc(n1)C)C)C#N)Oc1c2c(c(CN3CCOCC3)cc1)cccn2
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1ccc(c2c1nccc2)CN1CCOCC1)C
• InChI: InChI=1S/C22H22N4O2/c1-15-12-16(2)25-22(19(15)13-23)28-20-6-5-17(14-26-8-10-27-11-9-26)18-4-3-7-24-21(18)20/h3-7,12H,8-11,14H2,1-2H3
• InChIKey: GVELALRXFQOGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{[5-(morpholin-4-ylmethyl)quinolin-8-yl]oxy}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-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): 1.8481731
• LogD (pH = 7.4): 3.119815
• Log P: 3.231757
• 摩尔折射率: 107.3482 cm^3
• 极化性: 42.448788 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: 2.05
• LOG S: -2.94
• 极化表面积: 71.27 Å^2
• 可自由旋转的化学键: 4