2-({2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide

• ChemBase编号: 575212
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(OC(CN(CC(=O)N(C)C)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-6-7-8-14(12-22(4)13-17(23)21(2)3)25-16-9-10-20-18(24-5)15(16)11-19/h6,9-10,14H,1,7-8,12-13H2,2-5H3
• InChIKey: MICISEWJQHJBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• IUPAC传统名: 2-({2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• 别名: 2-[{2-[(3-cyano-2-methoxypyridin-4-yl)oxy]hex-5-en-1-yl}(methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29145983
• LogD (pH = 7.4): 1.2768989
• Log P: 1.5520687
• 摩尔折射率: 96.7708 cm^3
• 极化性: 37.22249 Å^3
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 10