methyl 3-({[(2-chlorophenyl)methoxy]carbonyl}amino)azepane-1-carboxylate

• ChemBase ID: 780618
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: N1(C(=O)OC)CC(NC(=O)OCc2c(Cl)cccc2)CCCC1
• Canonical SMILES: COC(=O)N1CCCCC(C1)NC(=O)OCc1ccccc1Cl
• InChI: InChI=1S/C16H21ClN2O4/c1-22-16(21)19-9-5-4-7-13(10-19)18-15(20)23-11-12-6-2-3-8-14(12)17/h2-3,6,8,13H,4-5,7,9-11H2,1H3,(H,18,20)
• InChIKey: VEVAUQXRVINUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[(2-chlorophenyl)methoxy]carbonyl}amino)azepane-1-carboxylate
• IUPAC Traditional name: methyl 3-({[(2-chlorophenyl)methoxy]carbonyl}amino)azepane-1-carboxylate
• Synonyms: methyl 3-({[(2-chlorobenzyl)oxy]carbonyl}amino)azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9161599
• LogD (pH = 7.4): 2.9161596
• Log P: 2.9161599
• Molar Refractivity: 86.1297 cm^3
• Polarizability: 33.760506 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.14
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5