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

• ChemBase ID: 722635
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc(c2c(N3CCCC3)cccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1N1CCCC1)CCNC2
• InChI: InChI=1S/C21H23N5O/c1-14-19(16-8-9-22-12-15(16)13-23-14)20-24-21(27-25-20)17-6-2-3-7-18(17)26-10-4-5-11-26/h2-3,6-7,13,22H,4-5,8-12H2,1H3
• InChIKey: VLELKOOOKNUYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19360135
• LogD (pH = 7.4): 1.7546077
• Log P: 3.3006697
• Molar Refractivity: 128.1486 cm^3
• Polarizability: 40.88863 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -3.29
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3