N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide

• ChemBase ID: 675509
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1C(CCC1)C)c1cc(C(=O)NCc2noc(c2)C)ccc1
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-5-4-8-20(12)25(22,23)16-7-3-6-14(10-16)17(21)18-11-15-9-13(2)24-19-15/h3,6-7,9-10,12H,4-5,8,11H2,1-2H3,(H,18,21)
• InChIKey: CDZDUYAWXDLPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(2-methylpyrrolidin-1-ylsulfonyl)benzamide
• Synonyms: N-[(5-methylisoxazol-3-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2933679
• LogD (pH = 7.4): 1.293369
• Log P: 1.2933693
• Molar Refractivity: 94.6263 cm^3
• Polarizability: 36.16717 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -3.33
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4