N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 645759
• Molecular Formular: C16H19FN2O2
• Molecular Mass: 290.3326632
• Monoisotopic Mass: 290.14305608
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C16H19FN2O2/c1-9-3-4-13-10(2)15(21-14(13)5-9)16(20)19-8-12-6-11(17)7-18-12/h3-5,11-12,18H,6-8H2,1-2H3,(H,19,20)/t11-,12-/m0/s1
• InChIKey: VBZNDQYBHIETLG-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0052027
• LogD (pH = 7.4): 0.51458097
• Log P: 1.9980848
• Molar Refractivity: 78.3955 cm^3
• Polarizability: 30.763523 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.46
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 3