N-(4-chloro-3-methoxyphenyl)-2-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}acetamide

• ChemBase ID: 704179
• Molecular Formular: C15H21ClN2O4
• Molecular Mass: 328.79124
• Monoisotopic Mass: 328.11898484
• SMILES: c1c(c(ccc1NC(=O)CN[C@@H]1[C@H](COC1)OCC)Cl)OC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NCC(=O)Nc1ccc(c(c1)OC)Cl
• InChI: InChI=1S/C15H21ClN2O4/c1-3-22-14-9-21-8-12(14)17-7-15(19)18-10-4-5-11(16)13(6-10)20-2/h4-6,12,14,17H,3,7-9H2,1-2H3,(H,18,19)/t12-,14-/m0/s1
• InChIKey: BIMCEIKINRZJBQ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methoxyphenyl)-2-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-3-methoxyphenyl)-2-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}acetamide
• Synonyms: N-(4-chloro-3-methoxyphenyl)-2-{[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38997626
• LogD (pH = 7.4): 1.1342787
• Log P: 1.3766463
• Molar Refractivity: 84.5303 cm^3
• Polarizability: 32.904186 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -3.58
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 7