{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase ID: 777939
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H25NO3/c1-24-21-11-17-4-2-3-16(17)10-19(21)13-22-7-8-25-20-6-5-15(14-23)9-18(20)12-22/h5-6,9-11,23H,2-4,7-8,12-14H2,1H3
• InChIKey: DUHCTKUBNCNZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC Traditional name: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• Synonyms: {4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7698375
• LogD (pH = 7.4): 3.2101107
• Log P: 3.392584
• Molar Refractivity: 99.8678 cm^3
• Polarizability: 38.369537 Å^3
• Polar Surface Area: 41.93 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: 3.0
• LOG S: -3.23
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4