N-[2-(2-methyl-1-benzofuran-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide

• ChemBase ID: 381534
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C25H21N3O3/c1-16-12-20-13-19(3-5-23(20)31-16)25(30)28-11-8-17-2-4-22(14-21(17)15-28)27-24(29)18-6-9-26-10-7-18/h2-7,9-10,12-14H,8,11,15H2,1H3,(H,27,29)
• InChIKey: UQEKIDFEWOSPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-1-benzofuran-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-1-benzofuran-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• Synonyms: N-{2-[(2-methyl-1-benzofuran-5-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2149105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2682595
• LogD (pH = 7.4): 3.2684934
• Log P: 3.268497
• Molar Refractivity: 120.2194 cm^3
• Polarizability: 45.396725 Å^3
• Polar Surface Area: 75.44 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: 3.89
• LOG S: -6.0
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3