2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 464989
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O3/c1-14-19(24-22(28-14)15-4-6-18(23)7-5-15)13-25-9-8-16-10-20(26-2)21(27-3)11-17(16)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: ZSEOGMMNWZISQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5521564
• LogD (pH = 7.4): 3.6789901
• Log P: 3.7540584
• Molar Refractivity: 116.1042 cm^3
• Polarizability: 40.710682 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.84
• LOG S: -4.01
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3