(3S)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase ID: 847542
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C[C@H](CC1)N
• Canonical SMILES: N[C@H]1CCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-20(14-24-11-10-17(22)13-24)23-21(25-15)16-6-5-9-19(12-16)26-18-7-3-2-4-8-18/h2-9,12,17H,10-11,13-14,22H2,1H3/t17-/m0/s1
• InChIKey: VBDRXWJOFXZGOR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3S)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine
• Synonyms: (3S)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5008736
• LogD (pH = 7.4): 0.6663174
• Log P: 2.8138428
• Molar Refractivity: 111.7964 cm^3
• Polarizability: 40.22406 Å^3
• Polar Surface Area: 64.52 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: 3.87
• LOG S: -4.05
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5