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

• ChemBase ID: 434100
• Molecular Formular: C20H25NO2S
• Molecular Mass: 343.483
• Monoisotopic Mass: 343.16060005
• SMILES: s1c(ccc1CN1Cc2c(cc(cc2)OC)CC1)C1OCCCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C20H25NO2S/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: VHRYLGZTKOPQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1871824
• LogD (pH = 7.4): 3.8876977
• Log P: 4.352564
• Molar Refractivity: 99.0394 cm^3
• Polarizability: 38.3399 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -3.79
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4