N-({1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase ID: 848884
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC(CNS(=O)(=O)C)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCC(C1)CNS(=O)(=O)C)cccc2
• InChI: InChI=1S/C15H21N3O4S/c1-23(20,21)16-10-12-6-7-17(11-12)8-9-18-13-4-2-3-5-14(13)22-15(18)19/h2-5,12,16H,6-11H2,1H3
• InChIKey: TYFUNXRYEPSHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• Synonyms: N-({1-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]pyrrolidin-3-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.295559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4412792
• LogD (pH = 7.4): -0.7202183
• Log P: -0.20301077
• Molar Refractivity: 85.944 cm^3
• Polarizability: 34.206104 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -1.32
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 5