7-(2,3-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 779890
• Molecular Formular: C25H26FNO4
• Molecular Mass: 423.4766432
• Monoisotopic Mass: 423.18458654
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)F)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H26FNO4/c1-28-22-9-5-8-21(25(22)30-3)18-13-19-16-27(15-17-6-4-7-20(26)12-17)10-11-31-24(19)23(14-18)29-2/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: BIUZUHWVKBBBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(2,3-dimethoxyphenyl)-4-[(3-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(2,3-dimethoxyphenyl)-4-(3-fluorobenzyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -4.38

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2470179
• LogD (pH = 7.4): 4.515785
• Log P: 4.626833
• Molar Refractivity: 118.4497 cm^3
• Polarizability: 46.905895 Å^3
• Polar Surface Area: 40.16 Å^2