1-{[4-(furan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol

• ChemBase ID: 682572
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c12CN(Cc3occc3)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1ccco1
• InChI: InChI=1S/C20H26N2O3/c23-18-5-7-21(8-6-18)13-16-3-4-20-17(12-16)14-22(9-11-25-20)15-19-2-1-10-24-19/h1-4,10,12,18,23H,5-9,11,13-15H2
• InChIKey: ZYKONMAZVCEMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(furan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[4-(furan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[4-(2-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2407768
• LogD (pH = 7.4): 0.69653547
• Log P: 1.6296225
• Molar Refractivity: 98.3654 cm^3
• Polarizability: 38.081352 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -1.72
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 4