N-(cyclopent-3-en-1-yl)-2-{4-[3-(3-methoxyphenyl)propanoyl]morpholin-3-yl}acetamide

• ChemBase ID: 341857
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C(CC(=O)NC2CC=CC2)COCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCOCC1CC(=O)NC1CC=CC1
• InChI: InChI=1S/C21H28N2O4/c1-26-19-8-4-5-16(13-19)9-10-21(25)23-11-12-27-15-18(23)14-20(24)22-17-6-2-3-7-17/h2-5,8,13,17-18H,6-7,9-12,14-15H2,1H3,(H,22,24)
• InChIKey: ZRAHJZVJDHIZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopent-3-en-1-yl)-2-{4-[3-(3-methoxyphenyl)propanoyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-(cyclopent-3-en-1-yl)-2-{4-[3-(3-methoxyphenyl)propanoyl]morpholin-3-yl}acetamide
• Synonyms: N-3-cyclopenten-1-yl-2-{4-[3-(3-methoxyphenyl)propanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.488877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5040771
• LogD (pH = 7.4): 1.5040773
• Log P: 1.5040773
• Molar Refractivity: 103.8228 cm^3
• Polarizability: 40.046043 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.48
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7