2-methoxy-4-(8-methoxy-2-methylquinolin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 652728
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(c(c2c3c(nc(cc3)C)c(cc2)OC)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C18H15N3O2/c1-11-4-5-14-12(6-7-16(22-2)17(14)21-11)13-8-9-20-18(23-3)15(13)10-19/h4-9H,1-3H3
• InChIKey: DYLBXUUOMQPSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-(8-methoxy-2-methylquinolin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-(8-methoxy-2-methylquinolin-5-yl)pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(8-methoxy-2-methylquinolin-5-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8243556
• LogD (pH = 7.4): 2.8270009
• Log P: 2.8270347
• 摩尔折射率: 86.5116 cm^3
• 极化性: 35.682053 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 3