1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 470023
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O4/c19-14-10-18(6-7-21-12-14)16(20)11-17-5-8-22-15-4-2-1-3-13(15)9-17/h1-4,14,19H,5-12H2
• InChIKey: IEEAPWGLOOYCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• Synonyms: 4-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9824717
• LogD (pH = 7.4): -0.17605636
• Log P: -0.1449962
• Molar Refractivity: 81.8321 cm^3
• Polarizability: 32.03072 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -1.96
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 2