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

• ChemBase ID: 487155
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(nc(on1)Cc1c2c([nH]c1C)c(cc(c2)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(Cc1onc(n1)c1c(C)ncc3c1CCNC3)c([nH]2)C
• InChI: InChI=1S/C23H25N5O/c1-12-7-13(2)22-19(8-12)18(14(3)26-22)9-20-27-23(28-29-20)21-15(4)25-11-16-10-24-6-5-17(16)21/h7-8,11,24,26H,5-6,9-10H2,1-4H3
• InChIKey: FEKXKIACAOICEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.606308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.854639
• LogD (pH = 7.4): 2.4146109
• Log P: 3.9613073
• Molar Refractivity: 126.5586 cm^3
• Polarizability: 44.69293 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -3.87
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 3