1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(morpholin-2-yl)ethan-1-one

• ChemBase ID: 629703
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CC2OCCNC2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC1CNCCO1
• InChI: InChI=1S/C17H24N2O4/c1-21-15-7-12-3-5-19(11-13(12)8-16(15)22-2)17(20)9-14-10-18-4-6-23-14/h7-8,14,18H,3-6,9-11H2,1-2H3
• InChIKey: BDLAIIOVTXCPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(morpholin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(morpholin-2-yl)ethanone
• Synonyms: 6,7-dimethoxy-2-(morpholin-2-ylacetyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3138838
• LogD (pH = 7.4): -0.62505424
• Log P: 0.4528128
• Molar Refractivity: 86.6863 cm^3
• Polarizability: 33.919834 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.06
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4