N-[1-(4-methylpyridin-2-yl)propyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 456027
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)COc1ccc(C(=O)CC)cc1)C(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C20H24N2O3/c1-4-17(18-12-14(3)10-11-21-18)22-20(24)13-25-16-8-6-15(7-9-16)19(23)5-2/h6-12,17H,4-5,13H2,1-3H3,(H,22,24)
• InChIKey: MURJFROEFYGDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[1-(4-methylpyridin-2-yl)propyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.527286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.084294
• LogD (pH = 7.4): 3.160383
• Log P: 3.1614554
• 摩尔折射率: 96.347 cm^3
• 极化性: 37.450504 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.78
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8