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

• ChemBase ID: 817944
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)N(CCc1ncon1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCc1nocn1)C)NC1CNCC1
• InChI: InChI=1S/C16H21N5O4S/c1-21(8-6-15-18-11-25-20-15)26(23,24)14-4-2-3-12(9-14)16(22)19-13-5-7-17-10-13/h2-4,9,11,13,17H,5-8,10H2,1H3,(H,19,22)
• InChIKey: FHQUALHNISVZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095922
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4981053
• LogD (pH = 7.4): -2.9956868
• Log P: -0.14125943
• Molar Refractivity: 96.7142 cm^3
• Polarizability: 36.94153 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: 0.05
• LOG S: -3.32
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6