N-(prop-2-en-1-yl)-2-(4-propanoylphenoxy)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 693348
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: C=CCN(C(=O)COc1ccc(cc1)C(=O)CC)Cc1ccccn1
• InChI: InChI=1S/C20H22N2O3/c1-3-13-22(14-17-7-5-6-12-21-17)20(24)15-25-18-10-8-16(9-11-18)19(23)4-2/h3,5-12H,1,4,13-15H2,2H3
• InChIKey: LFYSSXJKQWZCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-(4-propanoylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-(prop-2-en-1-yl)-2-(4-propanoylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-allyl-2-(4-propionylphenoxy)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.333967
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4940019
• LogD (pH = 7.4): 2.5114458
• Log P: 2.5116732
• 摩尔折射率: 96.3473 cm^3
• 极化性: 37.28776 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 2.5
• LOG S: -2.5
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9