4-[(5-ethylfuran-2-yl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 493086
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: N1(Cc2c(OC(C1)C)cccc2)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C17H21NO2/c1-3-15-8-9-16(20-15)12-18-10-13(2)19-17-7-5-4-6-14(17)11-18/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: BFACBVABQIRKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethylfuran-2-yl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(5-ethylfuran-2-yl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[(5-ethyl-2-furyl)methyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4283345
• LogD (pH = 7.4): 3.1004694
• Log P: 3.5088248
• Molar Refractivity: 80.1909 cm^3
• Polarizability: 31.07277 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.45
• LOG S: -3.0
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 2