3-ethoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 397249
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1cc(c(cc1)OCC=C)OCC)NC(Cc1ncccc1C)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-5-12-26-19-10-9-17(14-20(19)25-6-2)21(24)23-16(4)13-18-15(3)8-7-11-22-18/h5,7-11,14,16H,1,6,12-13H2,2-4H3,(H,23,24)
• InChIKey: GYEWUHULHKCJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.795612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4462764
• LogD (pH = 7.4): 3.5736434
• Log P: 3.5755591
• 摩尔折射率: 102.9637 cm^3
• 极化性: 39.46172 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 3.4
• LOG S: -3.39
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 9