N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 464025
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(NCc1nnc(o1)C)c1ccc(C(=O)N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1C(=O)c1ccc(cc1)S(=O)(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C16H20N4O4S/c1-11-4-3-9-20(11)16(21)13-5-7-14(8-6-13)25(22,23)17-10-15-19-18-12(2)24-15/h5-8,11,17H,3-4,9-10H2,1-2H3
• InChIKey: UTJDAEIESMNNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(2-methyl-1-pyrrolidinyl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.864721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17455514
• LogD (pH = 7.4): -0.17585559
• Log P: -0.1745384
• Molar Refractivity: 93.2501 cm^3
• Polarizability: 35.33772 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -3.4
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 4