methyl 4-{[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}butanoate

• ChemBase ID: 748549
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCCC(=O)OC)C)ccc(c2)C
• Canonical SMILES: COC(=O)CCCC(=O)NCCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C19H28N2O4/c1-14-7-8-17-16(11-14)13-21(12-15(2)25-17)10-9-20-18(22)5-4-6-19(23)24-3/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,20,22)
• InChIKey: JQYRGUMPYRYVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}butanoate
• Synonyms: methyl 5-{[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]amino}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.682869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.064022444
• LogD (pH = 7.4): 1.6548829
• Log P: 1.952631
• Molar Refractivity: 96.2119 cm^3
• Polarizability: 37.642883 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -3.33
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7