N-(2,5-difluorophenyl)-3-(isoquinolin-5-ylformamido)propanamide

• ChemBase ID: 736355
• Molecular Formular: C19H15F2N3O2
• Molecular Mass: 355.3381064
• Monoisotopic Mass: 355.11323318
• SMILES: c1(C(=O)NCCC(=O)Nc2cc(ccc2F)F)c2c(cncc2)ccc1
• Canonical SMILES: O=C(Nc1cc(F)ccc1F)CCNC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C19H15F2N3O2/c20-13-4-5-16(21)17(10-13)24-18(25)7-9-23-19(26)15-3-1-2-12-11-22-8-6-14(12)15/h1-6,8,10-11H,7,9H2,(H,23,26)(H,24,25)
• InChIKey: YVDWOHPLLLQPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)-3-(isoquinolin-5-ylformamido)propanamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)-3-(isoquinolin-5-ylformamido)propanamide
• Synonyms: N-{3-[(2,5-difluorophenyl)amino]-3-oxopropyl}isoquinoline-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.238668
• LogD (pH = 7.4): 2.2538478
• Log P: 2.2540684
• Molar Refractivity: 93.8205 cm^3
• Polarizability: 35.430557 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5