4-({1-[ethyl(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 674654
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(OC(CN(CC)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(CC)C
• InChI: InChI=1S/C16H23N3O2/c1-5-7-8-13(12-19(3)6-2)21-15-9-10-18-16(20-4)14(15)11-17/h5,9-10,13H,1,6-8,12H2,2-4H3
• InChIKey: AQQHBQYFYLQGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[ethyl(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-({1-[ethyl(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(1-{[ethyl(methyl)amino]methyl}pent-4-en-1-yl)oxy]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47775993
• LogD (pH = 7.4): 1.0409385
• Log P: 2.7904837
• 摩尔折射率: 83.8192 cm^3
• 极化性: 32.320354 Å^3
• 极化表面积: 58.38 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: 3.82
• LOG S: -3.83
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 9