N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 863854
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCc2c(onc2C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCC1)NCc1c(C)noc1C
• InChI: InChI=1S/C17H21N3O4S/c1-12-16(13(2)24-19-12)11-18-17(21)14-6-5-7-15(10-14)25(22,23)20-8-3-4-9-20/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: RFEUMOLQXPACDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(pyrrolidin-1-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92664975
• LogD (pH = 7.4): 0.92669195
• Log P: 0.92669255
• Molar Refractivity: 95.3212 cm^3
• Polarizability: 36.090305 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: 1.7
• LOG S: -3.3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4