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

• ChemBase编号: 839767
• 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)ccc(c1)Cl
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)Cl)CN(Cc1cccnc1)C
• InChI: InChI=1S/C18H22ClN3O/c1-3-4-7-17(23-18-9-8-16(19)12-21-18)14-22(2)13-15-6-5-10-20-11-15/h3,5-6,8-12,17H,1,4,7,13-14H2,2H3
• InChIKey: RLJDQVVJEAGUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 2-[(5-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): 1.0983136
• LogD (pH = 7.4): 2.868349
• Log P: 3.8460963
• 摩尔折射率: 94.1463 cm^3
• 极化性: 36.692924 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: 4.18
• LOG S: -2.88
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9