methyl (2S)-1-({2-[4-(methoxycarbonyl)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase ID: 320954
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C19H22N2O5/c1-12-15(11-21-10-4-5-16(21)19(23)25-3)20-17(26-12)13-6-8-14(9-7-13)18(22)24-2/h6-9,16H,4-5,10-11H2,1-3H3/t16-/m0/s1
• InChIKey: GLPUUMUKAAHOIL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8585666
• LogD (pH = 7.4): 2.3937705
• Log P: 2.4074454
• Molar Refractivity: 105.2045 cm^3
• Polarizability: 37.245373 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.56
• LOG S: -3.05
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5