7-[ethoxy(phenyl)methyl]-4-[3-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 434945
• Molecular Formular: C28H27N3O3
• Molecular Mass: 453.53228
• Monoisotopic Mass: 453.20524174
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C28H27N3O3/c1-2-33-27(21-8-4-3-5-9-21)22-12-13-26-24(18-22)20-30(16-17-34-26)28(32)23-10-6-11-25(19-23)31-15-7-14-29-31/h3-15,18-19,27H,2,16-17,20H2,1H3
• InChIKey: OYUOUFQQBGHJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-[3-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-[3-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-[3-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.769101
• LogD (pH = 7.4): 4.769158
• Log P: 4.7691584
• Molar Refractivity: 132.9968 cm^3
• Polarizability: 51.108982 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.99
• LOG S: -6.69
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4