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

• ChemBase编号: 405933
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: C(=O)(CN(CC(Oc1ncc(cn1)Cl)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)Cl)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C15H23ClN4O2/c1-5-6-7-13(10-20(4)11-14(21)19(2)3)22-15-17-8-12(16)9-18-15/h5,8-9,13H,1,6-7,10-11H2,2-4H3
• InChIKey: ZFIPWTXNMJBLFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10632637
• LogD (pH = 7.4): 1.6123391
• Log P: 1.836179
• 摩尔折射率: 87.8445 cm^3
• 极化性: 33.894867 Å^3
• 极化表面积: 58.56 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: 2.3
• LOG S: -3.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9