N-cyclopentyl-2-[4-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 586911
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: C(=O)(c1cc(=O)c(co1)OC)N1C(CC(=O)NC2CCCC2)COCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCOCC1CC(=O)NC1CCCC1
• InChI: InChI=1S/C18H24N2O6/c1-24-16-11-26-15(9-14(16)21)18(23)20-6-7-25-10-13(20)8-17(22)19-12-4-2-3-5-12/h9,11-13H,2-8,10H2,1H3,(H,19,22)
• InChIKey: WZXOYXOQACHWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[4-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-cyclopentyl-2-[4-(5-methoxy-4-oxopyran-2-carbonyl)morpholin-3-yl]acetamide
• 别名: N-cyclopentyl-2-{4-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.265363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.052916273
• LogD (pH = 7.4): 0.052916586
• Log P: 0.052916598
• 摩尔折射率: 94.2358 cm^3
• 极化性: 35.894684 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.02
• 极化表面积: 98.08 Å^2
• 可自由旋转的化学键: 5