2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 470602
• Molecular Formular: C25H26FNO4
• Molecular Mass: 423.4766432
• Monoisotopic Mass: 423.18458654
• SMILES: C1(Oc2c(CN(C1)Cc1cc(c(c(c1)OC)OC)OC)cccc2)c1c(F)cccc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C25H26FNO4/c1-28-22-12-17(13-23(29-2)25(22)30-3)14-27-15-18-8-4-7-11-21(18)31-24(16-27)19-9-5-6-10-20(19)26/h4-13,24H,14-16H2,1-3H3
• InChIKey: WODCNMAVWYQIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 2-(2-fluorophenyl)-4-(3,4,5-trimethoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3343399
• LogD (pH = 7.4): 4.64048
• Log P: 4.763848
• Molar Refractivity: 117.5963 cm^3
• Polarizability: 45.551434 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.93
• LOG S: -4.61
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 3