methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate

• ChemBase ID: 439298
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CCC(=O)NCC1C)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C15H20N2O4/c1-10-8-16-14(19)5-6-17(10)9-11-3-4-13(18)12(7-11)15(20)21-2/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,16,19)
• InChIKey: BESIYLVCEOJNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate
• Synonyms: methyl 2-hydroxy-5-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.686544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38511813
• LogD (pH = 7.4): 1.2617732
• Log P: 1.6413338
• Molar Refractivity: 78.5596 cm^3
• Polarizability: 30.275671 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -1.27
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4