N-[2-(3,5-dimethylfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-methoxypropanamide

• ChemBase ID: 553473
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCOC)c3)c(cc(o1)C)C
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H24N2O4/c1-13-10-14(2)26-19(13)20(24)22-8-6-15-4-5-17(11-16(15)12-22)21-18(23)7-9-25-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,21,23)
• InChIKey: GCFRHCYITHZEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethylfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[2-(3,5-dimethylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methoxypropanamide
• Synonyms: N-[2-(3,5-dimethyl-2-furoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1094308
• LogD (pH = 7.4): 2.1094308
• Log P: 2.1094308
• Molar Refractivity: 101.4496 cm^3
• Polarizability: 37.224766 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -4.91
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4