(1S,3R)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentane-1-carboxamide

• ChemBase ID: 753202
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(occ1CNC(=O)[C@@H]1C[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2/c17-13-7-6-12(8-13)15(20)18-9-14-10-21-16(19-14)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,17H2,(H,18,20)/t12-,13+/m0/s1
• InChIKey: DJCSCQZVKVFNET-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8831838
• LogD (pH = 7.4): -1.4788982
• Log P: 1.1413276
• Molar Refractivity: 89.1922 cm^3
• Polarizability: 31.476597 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -1.87
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4