4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 488945
• Molecular Formular: C22H22FNO3S
• Molecular Mass: 399.4783832
• Monoisotopic Mass: 399.13044279
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1F)OC)c1cccs1
• InChI: InChI=1S/C22H22FNO3S/c1-25-18-6-5-15(19(23)12-18)13-24-7-8-27-22-17(14-24)10-16(11-20(22)26-2)21-4-3-9-28-21/h3-6,9-12H,7-8,13-14H2,1-2H3
• InChIKey: SAPNENRIHAORSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-[(2-fluoro-4-methoxyphenyl)methyl]-9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-fluoro-4-methoxybenzyl)-9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6976774
• LogD (pH = 7.4): 4.5283866
• Log P: 4.561652
• Molar Refractivity: 108.8764 cm^3
• Polarizability: 43.038612 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.4
• LOG S: -4.41
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3