N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pent-4-enamide

• ChemBase编号: 637715
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCC=C)cccn1
• Canonical SMILES: C=CCCC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H22N2O2/c1-4-5-11-17(22)21-13-16-10-7-12-20-19(16)23-18-14(2)8-6-9-15(18)3/h4,6-10,12H,1,5,11,13H2,2-3H3,(H,21,22)
• InChIKey: PCKXULMGSRKRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pent-4-enamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pent-4-enamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.308038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.107396
• LogD (pH = 7.4): 4.1074605
• Log P: 4.107461
• 摩尔折射率: 92.328 cm^3
• 极化性: 35.30938 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.4
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7