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

• ChemBase编号: 838444
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1nc(Cl)ccc1OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ccc(nn1)Cl)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H21ClN4O/c1-3-4-7-15(23-17-9-8-16(18)20-21-17)13-22(2)12-14-6-5-10-19-11-14/h3,5-6,8-11,15H,1,4,7,12-13H2,2H3
• InChIKey: BMCLETVXHVRQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(6-chloropyridazin-3-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(6-chloropyridazin-3-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(6-chloropyridazin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3910997
• LogD (pH = 7.4): 2.1644478
• Log P: 3.0865035
• 摩尔折射率: 95.0709 cm^3
• 极化性: 35.877026 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.85
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9