methyl 3-(furan-3-amido)-5-({[4-(4-methylpiperazin-1-yl)phenyl]formamido}methyl)benzoate

• ChemBase ID: 332587
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: c1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2ccc(N3CCN(CC3)C)cc2)cocc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)N2CCN(CC2)C)cc(c1)NC(=O)c1ccoc1
• InChI: InChI=1S/C26H28N4O5/c1-29-8-10-30(11-9-29)23-5-3-19(4-6-23)24(31)27-16-18-13-21(26(33)34-2)15-22(14-18)28-25(32)20-7-12-35-17-20/h3-7,12-15,17H,8-11,16H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: HAUBXIPAROCWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-3-amido)-5-({[4-(4-methylpiperazin-1-yl)phenyl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-(furan-3-amido)-5-({[4-(4-methylpiperazin-1-yl)phenyl]formamido}methyl)benzoate
• Synonyms: methyl 3-(3-furoylamino)-5-({[4-(4-methyl-1-piperazinyl)benzoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4414933
• Log P: 2.962806
• Molar Refractivity: 135.1966 cm^3
• Polarizability: 49.659607 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.039139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7189522

供应商提供(Chembridge)

• Log P: 2.36
• LOG S: -5.46
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2