methyl 3-[(cyclohexylformamido)methyl]-5-(2-methoxybenzamido)benzoate

• ChemBase ID: 713119
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCCCC2)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H28N2O5/c1-30-21-11-7-6-10-20(21)23(28)26-19-13-16(12-18(14-19)24(29)31-2)15-25-22(27)17-8-4-3-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: WROUKGNITWCDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9690533
• LogD (pH = 7.4): 3.969046
• Log P: 3.9690535
• Molar Refractivity: 119.1994 cm^3
• Polarizability: 45.094807 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: 3.97
• LOG S: -5.77
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6