4-(furan-2-carbonyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 543671
• Molecular Formular: C20H17NO3
• Molecular Mass: 319.35388
• Monoisotopic Mass: 319.12084341
• SMILES: N1(C(=O)c2occc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1ccco1)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H17NO3/c22-20(18-11-6-12-23-18)21-13-16-9-4-5-10-17(16)24-19(14-21)15-7-2-1-3-8-15/h1-12,19H,13-14H2
• InChIKey: BQGNLJAEWICMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(furan-2-carbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-furoyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.511002
• LogD (pH = 7.4): 3.511002
• Log P: 3.511002
• Molar Refractivity: 90.7103 cm^3
• Polarizability: 34.681805 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.71
• LOG S: -4.31
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2