N-methyl-N-[2-(morpholin-4-yl)propyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 339439
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N(CC(N1CCOCC1)C)C)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C19H28N2O4/c1-4-18(22)16-5-7-17(8-6-16)25-14-19(23)20(3)13-15(2)21-9-11-24-12-10-21/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: UUEGYZMDTFSCGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.409563
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3555576
• LogD (pH = 7.4): 1.3557285
• Log P: 1.4088699
• 摩尔折射率: 96.7635 cm^3
• 极化性: 37.701363 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8