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

• ChemBase ID: 755428
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: C(=O)(c1nccnc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1(c2ccccc2)CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2(CCCCC2)c2ccccc2)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C27H28N4O4/c1-35-25(33)20-14-19(15-22(16-20)31-24(32)23-18-28-12-13-29-23)17-30-26(34)27(10-6-3-7-11-27)21-8-4-2-5-9-21/h2,4-5,8-9,12-16,18H,3,6-7,10-11,17H2,1H3,(H,30,34)(H,31,32)
• InChIKey: DDHGLTLDSBWWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.767044
• LogD (pH = 7.4): 3.7667074
• Log P: 3.7670486
• Molar Refractivity: 132.6464 cm^3
• Polarizability: 50.378773 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.57
• LOG S: -6.36
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 7