1-(azocan-1-yl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 707095
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: c12c(OC(CN(C1)CCC(=O)N1CCCCCCC1)C)ccc(c2)C
• Canonical SMILES: CC1CN(CCC(=O)N2CCCCCCC2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C21H32N2O2/c1-17-8-9-20-19(14-17)16-22(15-18(2)25-20)13-10-21(24)23-11-6-4-3-5-7-12-23/h8-9,14,18H,3-7,10-13,15-16H2,1-2H3
• InChIKey: IMXATPRVPUKHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(azocan-1-yl)-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• Synonyms: 4-[3-(1-azocanyl)-3-oxopropyl]-2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81444544
• LogD (pH = 7.4): 2.578918
• Log P: 3.6103518
• Molar Refractivity: 102.2985 cm^3
• Polarizability: 39.82873 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.67
• LOG S: -3.85
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3