7-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 327524
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: c12cc(c3cc4c(cc3)CCNC4)ccc1OCCO2
• Canonical SMILES: N1CCc2c(C1)cc(cc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H17NO2/c1-2-13(9-15-11-18-6-5-12(1)15)14-3-4-16-17(10-14)20-8-7-19-16/h1-4,9-10,18H,5-8,11H2
• InChIKey: AAWGPMGVMUBKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42895576
• LogD (pH = 7.4): 0.72500664
• Log P: 2.731841
• Molar Refractivity: 78.7092 cm^3
• Polarizability: 31.863873 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -2.35
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1