N-cyclohexyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)propanamide

• ChemBase ID: 763187
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c23-19(22-17-7-2-1-3-8-17)10-12-21-20(24)16-11-13-25-18-9-5-4-6-15(18)14-16/h4-6,9,16-17H,1-3,7-8,10-14H2,(H,21,24)(H,22,23)
• InChIKey: KNVJPFHIPNDLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3150783
• LogD (pH = 7.4): 2.3150783
• Log P: 2.3150785
• Molar Refractivity: 96.5087 cm^3
• Polarizability: 37.746124 Å^3
• Polar Surface Area: 67.43 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: 2.42
• LOG S: -3.78
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5