(1S,3R)-3-amino-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 376213
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(cc(o1)CNC(=O)[C@@H]1C[C@H](N)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H21N3O3/c1-22-14-4-2-3-11(8-14)16-9-15(23-20-16)10-19-17(21)12-5-6-13(18)7-12/h2-4,8-9,12-13H,5-7,10,18H2,1H3,(H,19,21)/t12-,13+/m0/s1
• InChIKey: FQQUXCWDMDDCNA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7713653
• LogD (pH = 7.4): -1.3670638
• Log P: 1.253145
• Molar Refractivity: 86.4503 cm^3
• Polarizability: 34.67266 Å^3
• Polar Surface Area: 90.38 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: -0.23
• LOG S: -2.61
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 5