N-ethyl-2-(4-propanoylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 631936
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N(Cc1ccncc1)CC)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1)C(=O)CC)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O3/c1-3-18(22)16-5-7-17(8-6-16)24-14-19(23)21(4-2)13-15-9-11-20-12-10-15/h5-12H,3-4,13-14H2,1-2H3
• InChIKey: FLHBTSMPNKSBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-propanoylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(4-propanoylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-(4-propionylphenoxy)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.371649
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9461558
• LogD (pH = 7.4): 2.0541399
• Log P: 2.0557594
• 摩尔折射率: 92.4554 cm^3
• 极化性: 35.68674 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 2.26
• LOG S: -2.21
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8