7-(2,6-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 840837
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: c1(c2c(OC)cccc2OC)cc2c(cc1)CCNC2
• Canonical SMILES: COc1cccc(c1c1ccc2c(c1)CNCC2)OC
• InChI: InChI=1S/C17H19NO2/c1-19-15-4-3-5-16(20-2)17(15)13-7-6-12-8-9-18-11-14(12)10-13/h3-7,10,18H,8-9,11H2,1-2H3
• InChIKey: NPTWDJUPJPABMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24971497
• LogD (pH = 7.4): 0.9371218
• Log P: 2.903366
• Molar Refractivity: 80.6782 cm^3
• Polarizability: 32.612793 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -2.18
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3