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

• ChemBase ID: 396858
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: c1(c(nn(c1)C)C)CN1Cc2cc(C3=Cc4c(CC3)cccc4)ccc2OCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCOc2c(C1)cc(cc2)C1=Cc2c(CC1)cccc2)C
• InChI: InChI=1S/C25H27N3O/c1-18-24(15-27(2)26-18)17-28-11-12-29-25-10-9-22(14-23(25)16-28)21-8-7-19-5-3-4-6-20(19)13-21/h3-6,9-10,13-15H,7-8,11-12,16-17H2,1-2H3
• InChIKey: DAMDWQWVNTUWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9113512
• LogD (pH = 7.4): 4.366956
• Log P: 4.5580807
• Molar Refractivity: 130.1782 cm^3
• Polarizability: 45.178303 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.89
• LOG S: -5.8
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3