methyl 3-({[1-(4-chlorophenyl)cyclopropyl]formamido}methyl)-5-(furan-2-amido)benzoate

• ChemBase ID: 590124
• Molecular Formular: C24H21ClN2O5
• Molecular Mass: 452.88694
• Monoisotopic Mass: 452.11389946
• SMILES: C1(CC1)(C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2occc2)c1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CC2)c2ccc(cc2)Cl)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C24H21ClN2O5/c1-31-22(29)16-11-15(12-19(13-16)27-21(28)20-3-2-10-32-20)14-26-23(30)24(8-9-24)17-4-6-18(25)7-5-17/h2-7,10-13H,8-9,14H2,1H3,(H,26,30)(H,27,28)
• InChIKey: IWHKPONKTJSBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.447357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.147124
• LogD (pH = 7.4): 4.1467586
• Log P: 4.1471286
• Molar Refractivity: 120.7249 cm^3
• Polarizability: 45.42082 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -6.48
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 7