6-methoxy-2-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 823034
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: n1c(occ1CN1Cc2c(cc(cc2)OC)CC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H22N2O2/c1-12(2)17-18-15(11-21-17)10-19-7-6-13-8-16(20-3)5-4-14(13)9-19/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: QLRFSIUYTPRZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0655363
• LogD (pH = 7.4): 2.8795478
• Log P: 2.911283
• Molar Refractivity: 82.8154 cm^3
• Polarizability: 31.942524 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -2.19
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4