methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate

• ChemBase ID: 751567
• Molecular Formular: C26H25ClN2O6
• Molecular Mass: 496.9395
• Monoisotopic Mass: 496.14011421
• SMILES: C1(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)c2oc(cc2)COC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H25ClN2O6/c1-33-15-21-7-8-22(35-21)23(30)28-14-16-11-17(24(31)34-2)13-20(12-16)29-25(32)26(9-10-26)18-3-5-19(27)6-4-18/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,28,30)(H,29,32)
• InChIKey: NMRFANITMJLHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 3-[1-(4-chlorophenyl)cyclopropaneamido]-5-({[5-(methoxymethyl)furan-2-yl]formamido}methyl)benzoate
• Synonyms: methyl 3-({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)-5-({[5-(methoxymethyl)-2-furoyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 106.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 13.109599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9429064
• LogD (pH = 7.4): 3.9429054
• Log P: 3.9429064
• Molar Refractivity: 132.1695 cm^3
• Polarizability: 49.61978 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 106.87 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 3.83
• LOG S: -7.77