2,5-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-1-phenyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 709334
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H22N2O2/c1-13-11-17(18(21)19-12-16-9-6-10-22-16)14(2)20(13)15-7-4-3-5-8-15/h3-5,7-8,11,16H,6,9-10,12H2,1-2H3,(H,19,21)/t16-/m0/s1
• InChIKey: BCHUPSFVXNNIPR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-1-phenyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-[(2S)-oxolan-2-ylmethyl]-1-phenylpyrrole-3-carboxamide
• Synonyms: 2,5-dimethyl-1-phenyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1608095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8267922
• LogD (pH = 7.4): 2.8267925
• Log P: 2.8267925
• Molar Refractivity: 98.3396 cm^3
• Polarizability: 33.844334 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -3.64
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4