(2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 713758
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)c2ocnc2)[C@H](C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)c1cnco1
• InChI: InChI=1S/C22H21N3O4/c1-28-18-5-2-4-16(12-18)15-7-9-17(10-8-15)24-21(26)19-6-3-11-25(19)22(27)20-13-23-14-29-20/h2,4-5,7-10,12-14,19H,3,6,11H2,1H3,(H,24,26)/t19-/m0/s1
• InChIKey: JGMBSCLMBRAZDQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(3-methoxyphenyl)phenyl]-1-(1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methoxybiphenyl-4-yl)-1-(1,3-oxazol-5-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.282667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1527236
• LogD (pH = 7.4): 2.1527233
• Log P: 2.1527238
• Molar Refractivity: 108.7643 cm^3
• Polarizability: 41.877914 Å^3
• Polar Surface Area: 84.67 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: 1.04
• LOG S: -2.94
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5