N-(pyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide

• ChemBase ID: 789744
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: O=C(c1ccc(o1)c1cccc2c1CCNC2)Nc1cccnc1
• InChI: InChI=1S/C19H17N3O2/c23-19(22-14-4-2-9-20-12-14)18-7-6-17(24-18)16-5-1-3-13-11-21-10-8-15(13)16/h1-7,9,12,21H,8,10-11H2,(H,22,23)
• InChIKey: YADWEWAJBUXFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(pyridin-3-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide
• Synonyms: N-pyridin-3-yl-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1013325
• LogD (pH = 7.4): 0.13411126
• Log P: 1.9653748
• Molar Refractivity: 93.3968 cm^3
• Polarizability: 36.114918 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -3.67
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3