2-({2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide

• ChemBase编号: 464739
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: C(=O)(CN(CC(Oc1ncc(Cl)cc1)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)Cl)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C16H24ClN3O2/c1-5-6-7-14(11-20(4)12-16(21)19(2)3)22-15-9-8-13(17)10-18-15/h5,8-10,14H,1,6-7,11-12H2,2-4H3
• InChIKey: UUGDGPRLBDGBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• IUPAC传统名: 2-({2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• 别名: 2-[{2-[(5-chloropyridin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61273205
• LogD (pH = 7.4): 2.1818182
• Log P: 2.4576883
• 摩尔折射率: 89.3908 cm^3
• 极化性: 34.74363 Å^3
• 极化表面积: 45.67 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: 3.06
• LOG S: -4.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9