2-(4-acetylphenoxy)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 541656
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CNC(=O)COc2ccc(C(=O)C)cc2)cccn1)N(C)C
• Canonical SMILES: O=C(NCc1cccnc1N(C)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H21N3O3/c1-13(22)14-6-8-16(9-7-14)24-12-17(23)20-11-15-5-4-10-19-18(15)21(2)3/h4-10H,11-12H2,1-3H3,(H,20,23)
• InChIKey: XXRRQLIJAIWNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-{[2-(dimethylamino)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-acetylphenoxy)-N-{[2-(dimethylamino)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.699584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73129237
• LogD (pH = 7.4): 1.4487649
• Log P: 1.4772409
• 摩尔折射率: 92.9253 cm^3
• 极化性: 34.991318 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6