6-methoxy-2-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 716283
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1(oc(cc1)CN1Cc2c(cc(cc2)OC)CC1)C1OCCCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H25NO3/c1-22-17-6-5-16-13-21(10-9-15(16)12-17)14-18-7-8-20(24-18)19-4-2-3-11-23-19/h5-8,12,19H,2-4,9-11,13-14H2,1H3
• InChIKey: FKPTYKWYLAZMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-methoxy-2-{[5-(oxan-2-yl)furan-2-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-methoxy-2-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4967215
• LogD (pH = 7.4): 3.0371225
• Log P: 3.2874906
• Molar Refractivity: 94.6338 cm^3
• Polarizability: 36.547844 Å^3
• Polar Surface Area: 34.84 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: 3.1
• LOG S: -3.23
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4