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

• ChemBase ID: 666739
• Molecular Formular: C23H30N4O3S
• Molecular Mass: 442.5743
• Monoisotopic Mass: 442.20386184
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO)c1c(nccc1)SC
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccnc1SC
• InChI: InChI=1S/C23H30N4O3S/c1-31-22-20(3-2-6-24-22)23(29)27-12-14-30-21-5-4-18(15-19(21)17-27)16-26-9-7-25(8-10-26)11-13-28/h2-6,15,28H,7-14,16-17H2,1H3
• InChIKey: POHRIZAWUKPTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({4-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-({4-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanol
• Synonyms: 2-{4-[(4-{[2-(methylthio)-3-pyridinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7565627
• LogD (pH = 7.4): 1.0138851
• Log P: 1.7699317
• Molar Refractivity: 125.8372 cm^3
• Polarizability: 48.06454 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -2.21
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 5