1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 388899
• Molecular Formular: C22H20ClNO3S
• Molecular Mass: 413.9171
• Monoisotopic Mass: 413.08524219
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClNO3S/c1-26-20-12-17(16-3-2-4-19(23)11-16)10-18-13-24(6-7-27-22(18)20)21(25)9-15-5-8-28-14-15/h2-5,8,10-12,14H,6-7,9,13H2,1H3
• InChIKey: YDOKWDVJETWWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• Synonyms: 7-(3-chlorophenyl)-9-methoxy-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5207214
• LogD (pH = 7.4): 4.5207214
• Log P: 4.5207214
• Molar Refractivity: 111.598 cm^3
• Polarizability: 44.250267 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.65
• LOG S: -5.56
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3