N-[2-(pyridin-3-ylformamido)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 494948
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H21N3O3/c23-18(15-7-11-25-17-6-2-1-4-14(17)12-15)21-9-10-22-19(24)16-5-3-8-20-13-16/h1-6,8,13,15H,7,9-12H2,(H,21,23)(H,22,24)
• InChIKey: FHDABWQXOVRPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-ylformamido)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylformamido)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{2-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)amino]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0373417
• LogD (pH = 7.4): 1.0423783
• Log P: 1.0424432
• Molar Refractivity: 93.8988 cm^3
• Polarizability: 35.91322 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -2.88
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5