4-(furan-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 430495
• Molecular Formular: C22H23NO3S
• Molecular Mass: 381.48792
• Monoisotopic Mass: 381.1398646
• SMILES: c12c(c(cc(c1)c1ccc(SC)cc1)OC)OCCN(C2)Cc1occc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccco1)c1ccc(cc1)SC
• InChI: InChI=1S/C22H23NO3S/c1-24-21-13-17(16-5-7-20(27-2)8-6-16)12-18-14-23(9-11-26-22(18)21)15-19-4-3-10-25-19/h3-8,10,12-13H,9,11,14-15H2,1-2H3
• InChIKey: DYTZJVUQDYTNMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-furylmethyl)-9-methoxy-7-[4-(methylthio)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9345272
• LogD (pH = 7.4): 4.3288507
• Log P: 4.4879375
• Molar Refractivity: 110.4567 cm^3
• Polarizability: 43.990273 Å^3
• Polar Surface Area: 34.84 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: 5.06
• LOG S: -4.02
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3