N-methyl-2-{4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 496283
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C(CC(=O)NC)COCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-21-19(24)11-15-13-26-10-9-22(15)20(25)12-17-16(7-8-18(17)23)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,21,24)
• InChIKey: GGLUCWQOGGKOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-methyl-2-{4-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-methyl-2-{4-[(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.561032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69063056
• LogD (pH = 7.4): 0.6906307
• Log P: 0.6906307
• 摩尔折射率: 97.6034 cm^3
• 极化性: 37.679504 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5