2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase ID: 370479
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c1(CC(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)c(onc1C)C
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)Cc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C25H28N2O4/c1-4-29-25(19-8-6-5-7-9-19)20-10-11-23-21(14-20)16-27(12-13-30-23)24(28)15-22-17(2)26-31-18(22)3/h5-11,14,25H,4,12-13,15-16H2,1-3H3
• InChIKey: JVNZHBHOIGLFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• Synonyms: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3589349
• LogD (pH = 7.4): 3.3589816
• Log P: 3.3589823
• Molar Refractivity: 119.8697 cm^3
• Polarizability: 45.587578 Å^3
• Polar Surface Area: 64.8 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: 4.15
• LOG S: -5.03
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4