1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 839315
• Molecular Formular: C12H14ClNO2S
• Molecular Mass: 271.76306
• Monoisotopic Mass: 271.04337737
• SMILES: N1(C(=O)CSC)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CSCC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C12H14ClNO2S/c1-17-8-12(15)14-4-5-16-11-3-2-10(13)6-9(11)7-14/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: OFCDDOFSZHVPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylsulfanyl)ethanone
• Synonyms: 7-chloro-4-[(methylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.02996
• LogD (pH = 7.4): 2.02996
• Log P: 2.02996
• Molar Refractivity: 70.6511 cm^3
• Polarizability: 27.477503 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.6
• LOG S: -3.4
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2