N-[(3S)-2-oxoazepan-3-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 509994
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C21H25N3O4/c25-20-18(7-3-4-10-22-20)23-21(26)19-12-17(28-24-19)13-27-16-9-8-14-5-1-2-6-15(14)11-16/h8-9,11-12,18H,1-7,10,13H2,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: GQKUMTSCIDPWDF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6940541
• LogD (pH = 7.4): 2.6940482
• Log P: 2.6940544
• Molar Refractivity: 104.2294 cm^3
• Polarizability: 39.319653 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.13
• LOG S: -4.15
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5