methyl 3-propanamido-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate

• ChemBase ID: 528125
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)CC)c1
• Canonical SMILES: CCC(=O)Nc1cc(CNC(=O)c2noc3c2CCCC3)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H23N3O5/c1-3-17(24)22-14-9-12(8-13(10-14)20(26)27-2)11-21-19(25)18-15-6-4-5-7-16(15)28-23-18/h8-10H,3-7,11H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: WTSZZWKRIFRXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-propanamido-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-propanamido-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• Synonyms: methyl 3-(propionylamino)-5-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.412208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.680502
• LogD (pH = 7.4): 2.6804984
• Log P: 2.6805022
• Molar Refractivity: 104.7446 cm^3
• Polarizability: 38.29672 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.69
• LOG S: -5.66
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 5