[2-(isoquinolin-1-yloxy)hex-5-en-1-yl](methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 671787
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(nccc2c1cccc2)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc2c1cccc2)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H25N3O/c1-3-4-10-20(17-25(2)16-18-8-7-13-23-15-18)26-22-21-11-6-5-9-19(21)12-14-24-22/h3,5-9,11-15,20H,1,4,10,16-17H2,2H3
• InChIKey: JBZVODPBPLLMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(isoquinolin-1-yloxy)hex-5-en-1-yl](methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [2-(isoquinolin-1-yloxy)hex-5-en-1-yl](methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-(isoquinolin-1-yloxy)-N-methyl-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.478958
• LogD (pH = 7.4): 3.2488751
• Log P: 4.2315283
• 摩尔折射率: 105.7917 cm^3
• 极化性: 42.42313 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.24
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9