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

• ChemBase ID: 740562
• Molecular Formular: C17H23N5O4S
• Molecular Mass: 393.46062
• Monoisotopic Mass: 393.14707524
• SMILES: S(=O)(=O)(N(CCc1nc(on1)C)C)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: Cc1onc(n1)CCN(S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1CNCC1)C
• InChI: InChI=1S/C17H23N5O4S/c1-12-19-16(21-26-12)8-10-22(2)27(24,25)15-5-3-13(4-6-15)17(23)20-14-7-9-18-11-14/h3-6,14,18H,7-11H2,1-2H3,(H,20,23)/t14-/m0/s1
• InChIKey: UFQYZCZXIRHUGL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072099
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2602391
• LogD (pH = 7.4): -2.7578204
• Log P: 0.09660688
• Molar Refractivity: 101.1549 cm^3
• Polarizability: 38.694588 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.35
• LOG S: -3.68
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6