methyl 3-cyclohexaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate

• ChemBase ID: 659892
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)C3CCCCC3)c2)c(OC)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2OC)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C24H28N2O5/c1-30-21-11-7-6-10-20(21)23(28)25-15-16-12-18(24(29)31-2)14-19(13-16)26-22(27)17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: DYBYGLLUNMBTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-cyclohexaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate
• Synonyms: methyl 3-[(cyclohexylcarbonyl)amino]-5-{[(2-methoxybenzoyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9690535
• LogD (pH = 7.4): 3.9690533
• Log P: 3.9690535
• Molar Refractivity: 119.1994 cm^3
• Polarizability: 44.904907 Å^3
• Polar Surface Area: 93.73 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: 4.44
• LOG S: -6.53
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6