3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase ID: 404694
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H20N4O5S/c1-11-18-15(19-25-11)9-17-16(22)12-4-2-6-14(8-12)26(23,24)20-7-3-5-13(20)10-21/h2,4,6,8,13,21H,3,5,7,9-10H2,1H3,(H,17,22)/t13-/m0/s1
• InChIKey: ABEXIVKWTAVONI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• Synonyms: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.582677
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.096513435
• LogD (pH = 7.4): 0.09651326
• Log P: 0.09651352
• Molar Refractivity: 94.668 cm^3
• Polarizability: 36.014294 Å^3
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.39
• LOG S: -2.95
• Polar Surface Area: 125.63 Å^2
• Rotatable Bonds: 5