7-(1H-inden-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 337423
• Molecular Formular: C24H22N2O
• Molecular Mass: 354.44428
• Monoisotopic Mass: 354.17321333
• SMILES: C1(=Cc2c(C1)cccc2)c1cc2CN(Cc3cnccc3)CCOc2cc1
• Canonical SMILES: c1ccc(cn1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(C1)cccc2
• InChI: InChI=1S/C24H22N2O/c1-2-6-20-13-22(12-19(20)5-1)21-7-8-24-23(14-21)17-26(10-11-27-24)16-18-4-3-9-25-15-18/h1-9,12,14-15H,10-11,13,16-17H2
• InChIKey: ZYZOHYNTDOBHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-inden-2-yl)-4-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(1H-inden-2-yl)-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(1H-inden-2-yl)-4-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -4.79
• Polar Surface Area: 25.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 17.565372
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.756361
• LogD (pH = 7.4): 4.16883
• Log P: 4.3366094
• Molar Refractivity: 109.9254 cm^3
• Polarizability: 42.213444 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3