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

• ChemBase编号: 487072
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: n1c(OC(CN(Cc2cnccc2)C)CCC=C)cccc1Cl
• Canonical SMILES: C=CCCC(Oc1cccc(n1)Cl)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H22ClN3O/c1-3-4-8-16(23-18-10-5-9-17(19)21-18)14-22(2)13-15-7-6-11-20-12-15/h3,5-7,9-12,16H,1,4,8,13-14H2,2H3
• InChIKey: HCOUDWQBVCCHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(6-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(6-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(6-chloropyridin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3260077
• LogD (pH = 7.4): 3.0966547
• Log P: 4.0662737
• 摩尔折射率: 95.2076 cm^3
• 极化性: 36.750168 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: 4.15
• LOG S: -2.86
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9