2,7-dimethyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 463041
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H23NO3/c1-4-10-24-19-7-5-6-17(12-19)21(23)22-13-16(3)25-20-9-8-15(2)11-18(20)14-22/h4-9,11-12,16H,1,10,13-14H2,2-3H3
• InChIKey: IUFLHSSEECGFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2,7-dimethyl-4-[3-(prop-2-en-1-yloxy)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-[3-(allyloxy)benzoyl]-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.17009
• LogD (pH = 7.4): 4.17009
• Log P: 4.17009
• Molar Refractivity: 99.1225 cm^3
• Polarizability: 37.78729 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.81
• LOG S: -4.43
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4