8-(isoquinolin-1-yloxy)-5-(morpholin-4-ylmethyl)quinoline

• ChemBase编号: 823302
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(Oc2c3c(c(CN4CCOCC4)cc2)cccn3)nccc2c1cccc2
• Canonical SMILES: O1CCN(CC1)Cc1ccc(c2c1cccn2)Oc1nccc2c1cccc2
• InChI: InChI=1S/C23H21N3O2/c1-2-5-20-17(4-1)9-11-25-23(20)28-21-8-7-18(16-26-12-14-27-15-13-26)19-6-3-10-24-22(19)21/h1-11H,12-16H2
• InChIKey: CKWFCUQLTJNAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(isoquinolin-1-yloxy)-5-(morpholin-4-ylmethyl)quinoline
• IUPAC传统名: 8-(isoquinolin-1-yloxy)-5-(morpholin-4-ylmethyl)quinoline
• 别名: 8-(isoquinolin-1-yloxy)-5-(morpholin-4-ylmethyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.335292
• LogD (pH = 7.4): 3.60812
• Log P: 3.7203457
• 摩尔折射率: 108.4441 cm^3
• 极化性: 44.680275 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.96
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4