N-[2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide

• ChemBase ID: 571367
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)C2OCCC2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)C1CCCO1
• InChI: InChI=1S/C20H21N3O3/c24-19(15-5-8-21-9-6-15)22-17-4-3-14-7-10-23(13-16(14)12-17)20(25)18-2-1-11-26-18/h3-6,8-9,12,18H,1-2,7,10-11,13H2,(H,22,24)
• InChIKey: KUAJXGMWCDQZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(oxolane-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• Synonyms: N-[2-(tetrahydro-2-furanylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2149515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4990327
• LogD (pH = 7.4): 1.4992664
• Log P: 1.49927
• Molar Refractivity: 99.2978 cm^3
• Polarizability: 37.216633 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -3.19
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3