N-[2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 736064
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)cc(=O)cc(o1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C21H22N2O5/c1-13-9-17(24)11-19(28-13)21(26)23-7-6-14-4-5-16(10-15(14)12-23)22-20(25)18-3-2-8-27-18/h4-5,9-11,18H,2-3,6-8,12H2,1H3,(H,22,25)
• InChIKey: DRFNINIQXFYQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(6-methyl-4-oxopyran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-{2-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5069922
• LogD (pH = 7.4): 1.5069908
• Log P: 1.5069925
• Molar Refractivity: 107.2004 cm^3
• Polarizability: 39.177597 Å^3
• Polar Surface Area: 84.94 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: -0.16
• LOG S: -3.16
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 3