2-(4-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}morpholin-3-yl)acetic acid

• ChemBase ID: 861738
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: n1c(noc1CCC(=O)N1C(CC(=O)O)COCC1)c1ccncc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H18N4O5/c21-14(20-7-8-24-10-12(20)9-15(22)23)2-1-13-18-16(19-25-13)11-3-5-17-6-4-11/h3-6,12H,1-2,7-10H2,(H,22,23)
• InChIKey: KRIFXSKEYBWBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}morpholin-3-yl)acetic acid
• Synonyms: (4-{3-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-morpholinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3788495
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0758286
• LogD (pH = 7.4): -2.8408544
• Log P: -0.087539926
• Molar Refractivity: 96.4066 cm^3
• Polarizability: 33.211803 Å^3
• Polar Surface Area: 118.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.48
• LOG S: -2.13
• Polar Surface Area: 118.65 Å^2
• Rotatable Bonds: 6