cyclopentyl 4-({[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 340707
• Molecular Formular: C17H19N5O5
• Molecular Mass: 373.36326
• Monoisotopic Mass: 373.13861873
• SMILES: c1(nc(no1)CNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C17H19N5O5/c18-14(23)15-21-13(22-27-15)9-19-17(25)20-11-7-5-10(6-8-11)16(24)26-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H2,18,23)(H2,19,20,25)
• InChIKey: QGJKWOUIBNFKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-({[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: cyclopentyl 4-({[(5-carbamoyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)benzoate
• Synonyms: cyclopentyl 4-{[({[5-(aminocarbonyl)-1,2,4-oxadiazol-3-yl]methyl}amino)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.132209
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7888596
• LogD (pH = 7.4): 1.7888074
• Log P: 1.7888602
• Molar Refractivity: 96.2279 cm^3
• Polarizability: 35.13642 Å^3
• Polar Surface Area: 149.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.81
• LOG S: -3.47
• Polar Surface Area: 149.44 Å^2
• Rotatable Bonds: 7