7-(3,4-dihydronaphthalen-2-yl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 352209
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: n1c([nH]cc1C)CN1Cc2cc(C3=Cc4c(CC3)cccc4)ccc2OCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2
• InChI: InChI=1S/C24H25N3O/c1-17-14-25-24(26-17)16-27-10-11-28-23-9-8-21(13-22(23)15-27)20-7-6-18-4-2-3-5-19(18)12-20/h2-5,8-9,12-14H,6-7,10-11,15-16H2,1H3,(H,25,26)
• InChIKey: GBIMUOPVOPUUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dihydronaphthalen-2-yl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3,4-dihydronaphthalen-2-yl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3,4-dihydro-2-naphthalenyl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.01028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2751837
• LogD (pH = 7.4): 4.053347
• Log P: 4.084917
• Molar Refractivity: 113.5566 cm^3
• Polarizability: 43.42806 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -5.58