2-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 426578
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H19N5O3/c28-22(26-10-9-16-3-1-2-4-17(16)12-26)21-11-20(30-25-21)13-29-19-7-5-18(6-8-19)27-15-23-14-24-27/h1-8,11,14-15H,9-10,12-13H2
• InChIKey: YYBHDHRNJXUZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6719997
• LogD (pH = 7.4): 2.6720963
• Log P: 2.6720974
• Molar Refractivity: 112.4111 cm^3
• Polarizability: 41.848923 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.96
• LOG S: -4.65
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5