methyl 1-({4-[3-(2-chlorophenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase ID: 409516
• Molecular Formular: C26H31ClN2O4
• Molecular Mass: 470.98834
• Monoisotopic Mass: 470.19723516
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C26H31ClN2O4/c1-32-26(31)21-10-12-28(13-11-21)17-19-6-8-24-22(16-19)18-29(14-15-33-24)25(30)9-7-20-4-2-3-5-23(20)27/h2-6,8,16,21H,7,9-15,17-18H2,1H3
• InChIKey: WQSOZNVJAGOUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({4-[3-(2-chlorophenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-({4-[3-(2-chlorophenyl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• Synonyms: methyl 1-({4-[3-(2-chlorophenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5693333
• LogD (pH = 7.4): 3.3023083
• Log P: 3.8556952
• Molar Refractivity: 129.1875 cm^3
• Polarizability: 50.286636 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.27
• LOG S: -4.51
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6