(2S)-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase ID: 648425
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H23N3O4/c21-19(24)18-6-3-9-23(18)20(25)17-11-16(27-22-17)12-26-15-8-7-13-4-1-2-5-14(13)10-15/h7-8,10-11,18H,1-6,9,12H2,(H2,21,24)/t18-/m0/s1
• InChIKey: YBQFDTRSLSDXBR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• Synonyms: 1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2494855
• LogD (pH = 7.4): 2.2494857
• Log P: 2.2494855
• Molar Refractivity: 99.6284 cm^3
• Polarizability: 37.48688 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.73
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5