1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-phenylbutane-1,4-dione

• ChemBase ID: 430993
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)CCC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29NO4/c1-2-32-28(22-11-7-4-8-12-22)23-13-15-26-24(19-23)20-29(17-18-33-26)27(31)16-14-25(30)21-9-5-3-6-10-21/h3-13,15,19,28H,2,14,16-18,20H2,1H3
• InChIKey: HNZXCBCWNPVJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-4-phenylbutane-1,4-dione
• Synonyms: 4-[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-4-oxo-1-phenyl-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943744
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4082675
• LogD (pH = 7.4): 4.4082675
• Log P: 4.4082675
• Molar Refractivity: 128.675 cm^3
• Polarizability: 49.821228 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.33
• LOG S: -5.27
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6