ethyl 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 791258
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H23N3O5/c1-4-26-18(24)17-11-27-19(21-17)22-9-15(16(10-22)20-12(2)23)13-5-7-14(25-3)8-6-13/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: ABWCYKFOUVLSCW-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8790872
• LogD (pH = 7.4): 1.8790872
• Log P: 1.6790873
• Molar Refractivity: 98.006 cm^3
• Polarizability: 37.4338 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -2.97
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7