1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3,3-dimethylbutan-1-one

• ChemBase ID: 856383
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(C(=O)CC(C)(C)C)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H33N3O2/c1-5-26(16-19-8-10-25-11-9-19)17-20-6-7-22-21(14-20)18-27(12-13-29-22)23(28)15-24(2,3)4/h6-11,14H,5,12-13,15-18H2,1-4H3
• InChIKey: VSXBVDJIAUYAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3,3-dimethylbutan-1-one
• IUPAC Traditional name: 1-(7-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-dimethylbutan-1-one
• Synonyms: N-{[4-(3,3-dimethylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.604818
• LogD (pH = 7.4): 2.3754382
• Log P: 3.3495169
• Molar Refractivity: 117.3647 cm^3
• Polarizability: 45.645008 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.19
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6