3-(2H-1,3-benzodioxol-5-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one

• ChemBase ID: 320093
• Molecular Formular: C28H29NO5
• Molecular Mass: 459.53356
• Monoisotopic Mass: 459.20457303
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29NO5/c1-2-31-28(21-6-4-3-5-7-21)22-10-12-24-23(17-22)18-29(14-15-32-24)27(30)13-9-20-8-11-25-26(16-20)34-19-33-25/h3-8,10-12,16-17,28H,2,9,13-15,18-19H2,1H3
• InChIKey: MLLLYWNGWHPLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}propan-1-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)propanoyl]-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7313075
• LogD (pH = 7.4): 4.7313075
• Log P: 4.7313075
• Molar Refractivity: 129.0544 cm^3
• Polarizability: 50.383675 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.89
• LOG S: -5.12
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5