N-(3-acetylphenyl)-2-(2-phenylethyl)morpholine-4-carboxamide

• ChemBase编号: 410668
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CC(OCC1)CCc1ccccc1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H24N2O3/c1-16(24)18-8-5-9-19(14-18)22-21(25)23-12-13-26-20(15-23)11-10-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15H2,1H3,(H,22,25)
• InChIKey: DTJFJKNPXARANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-(2-phenylethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-2-(2-phenylethyl)morpholine-4-carboxamide
• 别名: N-(3-acetylphenyl)-2-(2-phenylethyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0951185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1813798
• LogD (pH = 7.4): 3.181379
• Log P: 3.1813798
• 摩尔折射率: 102.5072 cm^3
• 极化性: 38.76533 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5