methyl 3-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate

• ChemBase ID: 680332
• Molecular Formular: C27H28N4O5
• Molecular Mass: 488.53502
• Monoisotopic Mass: 488.20597002
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1cc(NC(=O)c2nccnc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C27H28N4O5/c1-35-22-7-5-20(6-8-22)27(9-3-4-10-27)26(34)30-16-18-13-19(25(33)36-2)15-21(14-18)31-24(32)23-17-28-11-12-29-23/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3,(H,30,34)(H,31,32)
• InChIKey: FXZDAEWWILHZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• IUPAC Traditional name: methyl 3-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-5-(pyrazine-2-amido)benzoate
• Synonyms: methyl 3-[({[1-(4-methoxyphenyl)cyclopentyl]carbonyl}amino)methyl]-5-[(2-pyrazinylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482434
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1648042
• LogD (pH = 7.4): 3.1644676
• Log P: 3.1648088
• Molar Refractivity: 134.5086 cm^3
• Polarizability: 51.070286 Å^3
• Polar Surface Area: 119.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.93
• LOG S: -5.73
• Polar Surface Area: 119.51 Å^2
• Rotatable Bonds: 7