4-(furan-2-ylmethyl)-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 725198
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC)OCCN(C2)Cc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1ccccc1C
• InChI: InChI=1S/C22H23NO3/c1-16-6-3-4-8-20(16)17-12-18-14-23(15-19-7-5-10-25-19)9-11-26-22(18)21(13-17)24-2/h3-8,10,12-13H,9,11,14-15H2,1-2H3
• InChIKey: DDYGHFUDKSRWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-9-methoxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-furylmethyl)-9-methoxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8083656
• LogD (pH = 7.4): 4.210396
• Log P: 4.373142
• Molar Refractivity: 102.739 cm^3
• Polarizability: 40.878735 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.7
• LOG S: -3.59
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3