(2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 457955
• Molecular Formular: C16H22F2N2O4
• Molecular Mass: 344.3536864
• Monoisotopic Mass: 344.15476363
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c(OC(F)F)cc1)OCC
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(c(c1)OCC)OC(F)F
• InChI: InChI=1S/C16H22F2N2O4/c1-3-23-14-9-11(6-7-13(14)24-15(17)18)19-16(21)20-8-4-5-12(20)10-22-2/h6-7,9,12,15H,3-5,8,10H2,1-2H3,(H,19,21)/t12-/m0/s1
• InChIKey: PMLGTZUHXATTQS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7115755
• LogD (pH = 7.4): 2.711575
• Log P: 2.7115755
• Molar Refractivity: 85.3297 cm^3
• Polarizability: 31.984558 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7