N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 528286
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H33N3O4/c29-24(26-18-25(9-3-4-10-25)28-11-13-30-14-12-28)23-16-22(32-27-23)17-31-21-8-7-19-5-1-2-6-20(19)15-21/h7-8,15-16H,1-6,9-14,17-18H2,(H,26,29)
• InChIKey: XGZCGRFZCFHMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1584015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5808794
• LogD (pH = 7.4): 3.7347844
• Log P: 3.8156297
• Molar Refractivity: 122.935 cm^3
• Polarizability: 46.93634 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.67
• LOG S: -5.06
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 7