N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 844395
• Molecular Formular: C21H21FN2O3
• Molecular Mass: 368.4014432
• Monoisotopic Mass: 368.15362076
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCOC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COCCCN(C(=O)c1c[nH]c(=O)c2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O3/c1-27-12-4-11-24(14-15-7-9-16(22)10-8-15)21(26)19-13-23-20(25)18-6-3-2-5-17(18)19/h2-3,5-10,13H,4,11-12,14H2,1H3,(H,23,25)
• InChIKey: FYWCLZPOQRBVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.581794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3358848
• LogD (pH = 7.4): 2.3358605
• Log P: 2.3358858
• Molar Refractivity: 101.7885 cm^3
• Polarizability: 38.151455 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.69
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7