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

• ChemBase ID: 627135
• Molecular Formular: C22H22FNO2S
• Molecular Mass: 383.4789832
• Monoisotopic Mass: 383.13552817
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)F)c1ccc(s1)C
• InChI: InChI=1S/C22H22FNO2S/c1-15-3-8-21(27-15)17-11-18-14-24(13-16-4-6-19(23)7-5-16)9-10-26-22(18)20(12-17)25-2/h3-8,11-12H,9-10,13-14H2,1-2H3
• InChIKey: FYSZSXFZVHXEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0642157
• LogD (pH = 7.4): 5.2715583
• Log P: 5.3651843
• Molar Refractivity: 107.4695 cm^3
• Polarizability: 42.282364 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.84
• LOG S: -5.38
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3