N-(propan-2-yl)-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)acetamide

• ChemBase ID: 524888
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(NCC(=O)NC(C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CC(NC(=O)CNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C16H22N2O3/c1-11(2)18-15(19)10-17-16(20)13-7-8-21-14-6-4-3-5-12(14)9-13/h3-6,11,13H,7-10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: NMBCGFPDRQQUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)acetamide
• IUPAC Traditional name: N-isopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)acetamide
• Synonyms: N-[2-(isopropylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.984128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.052178
• LogD (pH = 7.4): 1.0521771
• Log P: 1.0521781
• Molar Refractivity: 79.9625 cm^3
• Polarizability: 31.11488 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.78
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4