1-(azepan-1-yl)-3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase ID: 641404
• Molecular Formular: C19H27ClN2O2
• Molecular Mass: 350.88288
• Monoisotopic Mass: 350.17610579
• SMILES: c12c(OC(CN(C1)CCC(=O)N1CCCCCC1)C)ccc(c2)Cl
• Canonical SMILES: CC1CN(CCC(=O)N2CCCCCC2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-15-13-21(14-16-12-17(20)6-7-18(16)24-15)11-8-19(23)22-9-4-2-3-5-10-22/h6-7,12,15H,2-5,8-11,13-14H2,1H3
• InChIKey: NMAJNDYSCPRWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• Synonyms: 4-[3-(1-azepanyl)-3-oxopropyl]-7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2728758
• LogD (pH = 7.4): 2.9069037
• Log P: 3.2564065
• Molar Refractivity: 97.4611 cm^3
• Polarizability: 38.077286 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: 4.46
• LOG S: -3.82
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3