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

• ChemBase ID: 369659
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O4/c1-2-30(17-22-9-11-29-12-10-22)18-23-4-6-25-24(15-23)19-31(13-14-33-25)28(32)8-5-21-3-7-26-27(16-21)35-20-34-26/h3-4,6-7,9-12,15-16H,2,5,8,13-14,17-20H2,1H3
• InChIKey: ONSYSWMLOBNAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(7-{[ethyl(pyridin-4-ylmethyl)amino]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-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• Synonyms: ({4-[3-(1,3-benzodioxol-5-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)ethyl(4-pyridinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.77478933
• LogD (pH = 7.4): 2.5454094
• Log P: 3.519488
• Molar Refractivity: 134.2029 cm^3
• Polarizability: 52.166134 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.87
• LOG S: -2.96
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 7