N-(dimethyl-1,2-oxazol-4-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 833069
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(NC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(onc1C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O4/c1-10-16(11(2)24-19-10)18-17(21)20-6-5-12-7-14(22-3)15(23-4)8-13(12)9-20/h7-8H,5-6,9H2,1-4H3,(H,18,21)
• InChIKey: ZNOAWOVKDICIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,2-oxazol-4-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,2-oxazol-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-(3,5-dimethylisoxazol-4-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.699739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4692422
• LogD (pH = 7.4): 1.4690517
• Log P: 1.4692588
• Molar Refractivity: 91.4229 cm^3
• Polarizability: 33.489883 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.73
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 3