4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-oxazepane

• ChemBase ID: 661120
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C(=O)(N1CCCOCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCOCCC1
• InChI: InChI=1S/C16H21NO3/c18-16(17-7-3-9-19-11-8-17)14-6-10-20-15-5-2-1-4-13(15)12-14/h1-2,4-5,14H,3,6-12H2
• InChIKey: NAGKJGLRZIAWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-oxazepane
• IUPAC Traditional name: 4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-oxazepane
• Synonyms: 4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4492131
• LogD (pH = 7.4): 1.4492137
• Log P: 1.4492137
• Molar Refractivity: 76.8282 cm^3
• Polarizability: 29.863974 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.08
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1