methyl (2S)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 415891
• Molecular Formular: C18H19ClN2O5
• Molecular Mass: 378.80686
• Monoisotopic Mass: 378.0982494
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)OC)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H19ClN2O5/c1-10-13(8-21-5-3-4-14(21)18(22)23-2)20-17(26-10)11-6-15-16(7-12(11)19)25-9-24-15/h6-7,14H,3-5,8-9H2,1-2H3/t14-/m0/s1
• InChIKey: DVJAQGHHRYSXLQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1264837
• LogD (pH = 7.4): 2.619389
• Log P: 2.6312468
• Molar Refractivity: 103.7509 cm^3
• Polarizability: 37.229595 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.69
• LOG S: -2.17
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4