3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]propanamide

• ChemBase ID: 765832
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: c12c(CN(CCC(=O)NCCc3occc3)CC(O1)CC)ccc(c2)Cl
• Canonical SMILES: CCC1CN(CCC(=O)NCCc2ccco2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C20H25ClN2O3/c1-2-17-14-23(13-15-5-6-16(21)12-19(15)26-17)10-8-20(24)22-9-7-18-4-3-11-25-18/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,22,24)
• InChIKey: MEYKXGAXMFPVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]propanamide
• Synonyms: 3-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(2-furyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98049706
• LogD (pH = 7.4): 2.667925
• Log P: 3.1049974
• Molar Refractivity: 102.2143 cm^3
• Polarizability: 39.75852 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -4.7
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6