propan-2-yl 2-chloro-5-[(2S)-oxolane-2-amido]benzoate

• ChemBase ID: 455051
• Molecular Formular: C15H18ClNO4
• Molecular Mass: 311.76072
• Monoisotopic Mass: 311.09243574
• SMILES: c1(C(=O)OC(C)C)c(ccc(NC(=O)[C@H]2OCCC2)c1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)[C@@H]1CCCO1)C
• InChI: InChI=1S/C15H18ClNO4/c1-9(2)21-15(19)11-8-10(5-6-12(11)16)17-14(18)13-4-3-7-20-13/h5-6,8-9,13H,3-4,7H2,1-2H3,(H,17,18)/t13-/m0/s1
• InChIKey: PDQRVPUCIZKROX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-[(2S)-oxolane-2-amido]benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-[(2S)-oxolane-2-amido]benzoate
• Synonyms: isopropyl 2-chloro-5-{[(2S)-tetrahydrofuran-2-ylcarbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.558429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.035493
• LogD (pH = 7.4): 3.03549
• Log P: 3.035493
• Molar Refractivity: 80.6582 cm^3
• Polarizability: 30.753994 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -4.08
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5