5-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 526183
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(nc(on1)CC1c2c(CC1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CC1CCc3c1cccc3)CCNC2
• InChI: InChI=1S/C21H22N4O/c1-13-20(18-8-9-22-11-16(18)12-23-13)21-24-19(26-25-21)10-15-7-6-14-4-2-3-5-17(14)15/h2-5,12,15,22H,6-11H2,1H3
• InChIKey: IAMQVLBAUHSJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33677804
• LogD (pH = 7.4): 1.8966827
• Log P: 3.4435122
• Molar Refractivity: 112.6286 cm^3
• Polarizability: 38.8238 Å^3
• Polar Surface Area: 63.84 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: 2.56
• LOG S: -2.9
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3