propan-2-yl 2-chloro-5-(5-propyl-1,2-oxazole-3-amido)benzoate

• ChemBase ID: 830197
• Molecular Formular: C17H19ClN2O4
• Molecular Mass: 350.79676
• Monoisotopic Mass: 350.10333478
• SMILES: c1(noc(c1)CCC)C(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CCCc1onc(c1)C(=O)Nc1ccc(c(c1)C(=O)OC(C)C)Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-4-5-12-9-15(20-24-12)16(21)19-11-6-7-14(18)13(8-11)17(22)23-10(2)3/h6-10H,4-5H2,1-3H3,(H,19,21)
• InChIKey: MNRXHPZDQLQLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(5-propyl-1,2-oxazole-3-amido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(5-propyl-1,2-oxazole-3-amido)benzoate
• Synonyms: isopropyl 2-chloro-5-{[(5-propylisoxazol-3-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Log P: 4.3630834
• Molar Refractivity: 92.9337 cm^3
• Polarizability: 34.448246 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.797812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3630624
• LogD (pH = 7.4): 4.361436

供应商提供(Chembridge)

• Log P: 3.94
• LOG S: -5.12
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1