{2-[(6-methoxypyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 845147
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(OC(CN(Cc2cnccc2)C)CCC=C)cccc1OC
• Canonical SMILES: C=CCCC(Oc1cccc(n1)OC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H25N3O2/c1-4-5-9-17(24-19-11-6-10-18(21-19)23-3)15-22(2)14-16-8-7-12-20-13-16/h4,6-8,10-13,17H,1,5,9,14-15H2,2-3H3
• InChIKey: YLEILFJQYJXLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(6-methoxypyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(6-methoxypyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(6-methoxypyridin-2-yl)oxy]-N-methyl-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9374842
• LogD (pH = 7.4): 2.7080503
• Log P: 3.6788378
• 摩尔折射率: 96.1182 cm^3
• 极化性: 37.347267 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.46
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 10