methyl 3-[(adamantan-1-ylformamido)methyl]-5-(furan-2-amido)benzoate

• ChemBase ID: 356692
• Molecular Formular: C25H28N2O5
• Molecular Mass: 436.50022
• Monoisotopic Mass: 436.19982201
• SMILES: C12(C(=O)NCc3cc(C(=O)OC)cc(NC(=O)c4occc4)c3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C23CC4CC(C3)CC(C2)C4)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C25H28N2O5/c1-31-23(29)19-8-18(9-20(10-19)27-22(28)21-3-2-4-32-21)14-26-24(30)25-11-15-5-16(12-25)7-17(6-15)13-25/h2-4,8-10,15-17H,5-7,11-14H2,1H3,(H,26,30)(H,27,28)
• InChIKey: BMAGXOYJZLHNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(adamantan-1-ylformamido)methyl]-5-(furan-2-amido)benzoate
• IUPAC Traditional name: methyl 3-[(adamantan-1-ylformamido)methyl]-5-(furan-2-amido)benzoate
• Synonyms: methyl 3-{[(1-adamantylcarbonyl)amino]methyl}-5-(2-furoylamino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.44746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6765847
• LogD (pH = 7.4): 3.6762214
• Log P: 3.6765912
• Molar Refractivity: 119.6695 cm^3
• Polarizability: 45.377956 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.73
• LOG S: -5.69
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 6