6,7-dimethoxy-2-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 339675
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-29-21-13-18-10-12-26(15-19(18)14-22(21)30-2)23(28)20-16-27(25-24-20)11-6-9-17-7-4-3-5-8-17/h3-5,7-8,13-14,16H,6,9-12,15H2,1-2H3
• InChIKey: ZFWUNNYZUWNYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6,7-dimethoxy-2-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6107948
• LogD (pH = 7.4): 3.6107948
• Log P: 3.6107948
• Molar Refractivity: 126.6354 cm^3
• Polarizability: 43.492126 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.0
• LOG S: -5.04
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5