propan-2-yl 4-chloro-3-(3-ethoxypropanamido)benzoate

• ChemBase ID: 460502
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: C(=O)(c1cc(NC(=O)CCOCC)c(cc1)Cl)OC(C)C
• Canonical SMILES: CCOCCC(=O)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C15H20ClNO4/c1-4-20-8-7-14(18)17-13-9-11(5-6-12(13)16)15(19)21-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,18)
• InChIKey: DTQANPLHDDHKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-(3-ethoxypropanamido)benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-(3-ethoxypropanamido)benzoate
• Synonyms: isopropyl 4-chloro-3-[(3-ethoxypropanoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.01156
• LogD (pH = 7.4): 3.0115561
• Log P: 3.01156
• Molar Refractivity: 82.8199 cm^3
• Polarizability: 31.467981 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.447372

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -3.97
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8