3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase ID: 580413
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCc2nc(on2)CC)ccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)N
• InChI: InChI=1S/C16H21N5O4S/c1-2-15-19-14(20-25-15)9-18-16(22)11-4-3-5-13(8-11)26(23,24)21-7-6-12(17)10-21/h3-5,8,12H,2,6-7,9-10,17H2,1H3,(H,18,22)
• InChIKey: TXHBOSXRRWVYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• Synonyms: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.597104
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9594705
• LogD (pH = 7.4): -1.7669739
• Log P: 0.16289555
• Molar Refractivity: 96.3078 cm^3
• Polarizability: 36.866062 Å^3
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 5
• 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: 131.42 Å^2
• Rotatable Bonds: 5