1-{[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 424694
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2Cc3c(OCC2)cccc3)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O4/c23-15-5-7-21(8-6-15)13-16-11-17(20-26-16)19(24)22-9-10-25-18-4-2-1-3-14(18)12-22/h1-4,11,15,23H,5-10,12-13H2
• InChIKey: MNUAKTCJOCPPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[3-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)isoxazol-5-yl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.78706676
• LogD (pH = 7.4): 0.4844592
• Log P: 0.5963684
• Molar Refractivity: 97.2511 cm^3
• Polarizability: 36.72101 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.52
• LOG S: -1.82
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3