1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 587038
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(nc(on1)CN1C(=O)CCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1CCCN1Cc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N5O2/c1-10-15(12-4-5-17-7-11(12)8-18-10)16-19-13(23-20-16)9-21-6-2-3-14(21)22/h8,17H,2-7,9H2,1H3
• InChIKey: GUTKBTXZUUVKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• Synonyms: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8418813
• LogD (pH = 7.4): -1.2814534
• Log P: 0.26434308
• Molar Refractivity: 96.1136 cm^3
• Polarizability: 32.533306 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.26
• LOG S: -1.72
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3