methyl 3-{[4-(furan-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase ID: 387568
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: N1(C(=O)CCN(C(=O)c2occc2)CC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccco1
• InChI: InChI=1S/C19H20N2O5/c1-25-19(24)15-5-2-4-14(12-15)13-21-10-9-20(8-7-17(21)22)18(23)16-6-3-11-26-16/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: YWOZZWUCEODBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-(furan-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 3-{[4-(furan-2-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• Synonyms: methyl 3-{[4-(2-furoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2433156
• LogD (pH = 7.4): 1.2433156
• Log P: 1.2433156
• Molar Refractivity: 94.3892 cm^3
• Polarizability: 35.638294 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -2.08
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 4