N-{3-[2-(2-phenylethyl)morpholine-4-carbonyl]phenyl}acetamide

• ChemBase编号: 523193
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-16(24)22-19-9-5-8-18(14-19)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,22,24)
• InChIKey: SLHRNQQZFOGYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(2-phenylethyl)morpholine-4-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(2-phenylethyl)morpholine-4-carbonyl]phenyl}acetamide
• 别名: N-(3-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.987988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.807918
• LogD (pH = 7.4): 2.807918
• Log P: 2.8079183
• 摩尔折射率: 102.5061 cm^3
• 极化性: 38.568512 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: 2.73
• LOG S: -4.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5