methyl 3-(furan-3-amido)-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate

• ChemBase ID: 451043
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2ccc(N3CCOCC3)cc2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)N2CCOCC2)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C25H25N3O6/c1-32-25(31)20-12-17(13-21(14-20)27-24(30)19-6-9-34-16-19)15-26-23(29)18-2-4-22(5-3-18)28-7-10-33-11-8-28/h2-6,9,12-14,16H,7-8,10-11,15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: SFPORSISKHMIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-3-amido)-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-(furan-3-amido)-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• Synonyms: methyl 3-(3-furoylamino)-5-({[4-(4-morpholinyl)benzoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.038907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8971834
• LogD (pH = 7.4): 2.8970912
• Log P: 2.897186
• Molar Refractivity: 128.221 cm^3
• Polarizability: 47.014164 Å^3
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.96
• LOG S: -5.83
• Polar Surface Area: 110.11 Å^2
• Rotatable Bonds: 7