1-[4-({4-[4-(methylsulfanyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 442070
• Molecular Formular: C24H29N3O3S
• Molecular Mass: 439.57036
• Monoisotopic Mass: 439.1929628
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H29N3O3S/c1-18(28)26-11-9-25(10-12-26)16-19-3-8-23-21(15-19)17-27(13-14-30-23)24(29)20-4-6-22(31-2)7-5-20/h3-8,15H,9-14,16-17H2,1-2H3
• InChIKey: XVLHTJVVMQOWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1513203
• LogD (pH = 7.4): 2.242107
• Log P: 2.310143
• Molar Refractivity: 125.6595 cm^3
• Polarizability: 48.00018 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -2.31