1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 503142
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: N1(C(=O)CCCn2ncnc2)Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)CCCn1cncn1
• InChI: InChI=1S/C29H30N4O3/c34-27(12-7-15-33-21-30-20-31-33)32-16-17-36-26-14-13-24(18-25(26)19-32)29(35)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-14,18,20-21,28-29,35H,7,12,15-17,19H2
• InChIKey: CJDGARRFWRGYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 2,2-diphenyl-1-{4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5580132
• LogD (pH = 7.4): 3.5582552
• Log P: 3.5582583
• Molar Refractivity: 150.8172 cm^3
• Polarizability: 53.29416 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.22
• LOG S: -5.34
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8