3-{[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 415486
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C26H23NO4/c1-29-23-12-6-3-9-20(23)25-16-27(14-18-8-2-5-11-22(18)31-25)15-19-17-30-24-13-7-4-10-21(24)26(19)28/h2-13,17,25H,14-16H2,1H3
• InChIKey: MMPAFNGDPGBUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}chromen-4-one
• Synonyms: 3-{[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4712956
• LogD (pH = 7.4): 4.4629354
• Log P: 4.514852
• Molar Refractivity: 118.9995 cm^3
• Polarizability: 46.1524 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -4.21
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3