{4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 353688
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2Cc3c(OCC2)ccc(c3)CO)CC1
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-15-16-5-6-20-17(13-16)14-25(11-12-27-20)18-7-9-24(10-8-18)22-23-19-3-1-2-4-21(19)28-22/h1-6,13,18,26H,7-12,14-15H2
• InChIKey: SKIQIWDKKINWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56128037
• LogD (pH = 7.4): 2.2736287
• Log P: 2.7668924
• Molar Refractivity: 107.9988 cm^3
• Polarizability: 42.483486 Å^3
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -3.43
• Polar Surface Area: 61.97 Å^2
• Rotatable Bonds: 3