N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide

• ChemBase ID: 620384
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: n1c(onc1CCNC(=O)C1(N2CCCC2)CCCCC1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)C1(CCCCC1)N1CCCC1
• InChI: InChI=1S/C16H26N4O3/c21-12-14-18-13(19-23-14)6-9-17-15(22)16(7-2-1-3-8-16)20-10-4-5-11-20/h21H,1-12H2,(H,17,22)
• InChIKey: YZWLUJTZXAAJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyrrolidin-1-yl)cyclohexane-1-carboxamide
• Synonyms: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-1-pyrrolidin-1-ylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.815834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.40463
• LogD (pH = 7.4): -0.7510356
• Log P: 0.8649223
• Molar Refractivity: 86.9683 cm^3
• Polarizability: 33.166386 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.24
• LOG S: -3.07
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 6