N-[(1S,2R)-2-hydroxycyclopentyl]-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 551748
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N[C@@H]1[C@H](O)CCC1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N[C@H]1CCC[C@H]1O)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-22(11-10-14-6-3-2-4-7-14)13-15-12-17(21-25-15)19(24)20-16-8-5-9-18(16)23/h2-4,6-7,12,16,18,23H,5,8-11,13H2,1H3,(H,20,24)/t16-,18+/m0/s1
• InChIKey: MRQLZILYAQWGMO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-hydroxycyclopentyl]-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-hydroxycyclopentyl]-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1S,2R)-2-hydroxycyclopentyl]-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.305102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29595596
• LogD (pH = 7.4): 1.4277933
• Log P: 1.9522884
• Molar Refractivity: 96.6656 cm^3
• Polarizability: 36.66968 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.14
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7