(2S)-1-{4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 469693
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: n1c(noc1CCCC(=O)N1[C@H](C(=O)O)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-25-13-6-2-5-12(11-13)17-19-15(26-20-17)8-3-9-16(22)21-10-4-7-14(21)18(23)24/h2,5-6,11,14H,3-4,7-10H2,1H3,(H,23,24)/t14-/m0/s1
• InChIKey: FPOQUBVWQPRAOA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-{4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0038347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6257838
• LogD (pH = 7.4): -1.0497631
• Log P: 2.1321137
• Molar Refractivity: 103.4699 cm^3
• Polarizability: 35.87173 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.37
• LOG S: -2.99
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7