cyclohexyl[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 512711
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c12cc(C(C3CCCCC3)O)ccc2OCCN(C1)Cc1cocc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1cocc1)C1CCCCC1
• InChI: InChI=1S/C21H27NO3/c23-21(17-4-2-1-3-5-17)18-6-7-20-19(12-18)14-22(9-11-25-20)13-16-8-10-24-15-16/h6-8,10,12,15,17,21,23H,1-5,9,11,13-14H2
• InChIKey: PAYWAZJHZCSAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl[4-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: cyclohexyl[4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: cyclohexyl[4-(3-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.442618
• LogD (pH = 7.4): 3.7373967
• Log P: 3.8568656
• Molar Refractivity: 98.452 cm^3
• Polarizability: 38.39379 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -3.19
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 4