N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 391022
• Molecular Formular: C16H19FN4O4S
• Molecular Mass: 382.4098632
• Monoisotopic Mass: 382.11110433
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C16H19FN4O4S/c17-12-7-14(18-8-12)9-19-16(22)11-2-1-3-15(6-11)26(23,24)20-10-13-4-5-25-21-13/h1-6,12,14,18,20H,7-10H2,(H,19,22)/t12-,14-/m0/s1
• InChIKey: WJFQRTJNTHYODZ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.906989
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1094596
• LogD (pH = 7.4): -1.5889616
• Log P: -0.3965596
• Molar Refractivity: 92.1815 cm^3
• Polarizability: 35.731415 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.47
• LOG S: -2.9
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 6