methyl 3-[(2-cyclohexylacetamido)methyl]-5-(furan-2-amido)benzoate

• ChemBase ID: 408347
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: C(=O)(c1occc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC2CCCCC2)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C22H26N2O5/c1-28-22(27)17-10-16(14-23-20(25)12-15-6-3-2-4-7-15)11-18(13-17)24-21(26)19-8-5-9-29-19/h5,8-11,13,15H,2-4,6-7,12,14H2,1H3,(H,23,25)(H,24,26)
• InChIKey: TVPQQWJASOREON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-cyclohexylacetamido)methyl]-5-(furan-2-amido)benzoate
• IUPAC Traditional name: methyl 3-[(2-cyclohexylacetamido)methyl]-5-(furan-2-amido)benzoate
• Synonyms: methyl 3-{[(cyclohexylacetyl)amino]methyl}-5-(2-furoylamino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.447466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3755682
• LogD (pH = 7.4): 3.3752031
• Log P: 3.375573
• Molar Refractivity: 109.7022 cm^3
• Polarizability: 41.311607 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: 3.72
• LOG S: -5.62
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 7