1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 741898
• Molecular Formular: C24H33N3O3S
• Molecular Mass: 443.60212
• Monoisotopic Mass: 443.22426293
• SMILES: N1(C(=O)CCCc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C24H33N3O3S/c28-14-12-25-8-10-26(11-9-25)18-20-6-7-23-21(17-20)19-27(13-15-30-23)24(29)5-1-3-22-4-2-16-31-22/h2,4,6-7,16-17,28H,1,3,5,8-15,18-19H2
• InChIKey: MWBBPDMAAOJDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• Synonyms: 2-[4-({4-[4-(2-thienyl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.020885158
• LogD (pH = 7.4): 1.791063
• Log P: 2.5471137
• Molar Refractivity: 125.219 cm^3
• Polarizability: 48.447674 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -2.28
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8