5-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 700838
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c1(c2c3c(CNCC3)ccc2)cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H21NO3/c1-20-16-9-13(10-17(21-2)18(16)22-3)14-6-4-5-12-11-19-8-7-15(12)14/h4-6,9-10,19H,7-8,11H2,1-3H3
• InChIKey: WRSPKKRIHOFPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41670159
• LogD (pH = 7.4): 0.73003525
• Log P: 2.7456946
• Molar Refractivity: 87.1414 cm^3
• Polarizability: 35.09283 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.25
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4