(2S)-N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 423884
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(c(n2cncc2)cc1)Cl
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(c(c1)Cl)n1cncc1
• InChI: InChI=1S/C16H19ClN4O2/c1-23-10-13-3-2-7-21(13)16(22)19-12-4-5-15(14(17)9-12)20-8-6-18-11-20/h4-6,8-9,11,13H,2-3,7,10H2,1H3,(H,19,22)/t13-/m0/s1
• InChIKey: YLVAJYUZXYYCHC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-[3-chloro-4-(imidazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6376557
• LogD (pH = 7.4): 2.0788174
• Log P: 2.110561
• Molar Refractivity: 100.399 cm^3
• Polarizability: 34.49789 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.12
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4