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

• ChemBase编号: 502949
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1nc(ccc1OC(CN(Cc1cnccc1)C)CCC=C)OCC
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)OCC)CN(Cc1cccnc1)C
• InChI: InChI=1S/C19H26N4O2/c1-4-6-9-17(15-23(3)14-16-8-7-12-20-13-16)25-19-11-10-18(21-22-19)24-5-2/h4,7-8,10-13,17H,1,5-6,9,14-15H2,2-3H3
• InChIKey: PVXMPLZGISRJPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.33782178
• LogD (pH = 7.4): 2.110007
• Log P: 3.0558758
• 摩尔折射率: 100.7301 cm^3
• 极化性: 38.29929 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -2.33
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 11