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

• ChemBase ID: 723929
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1nc(oc1CNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C17H20N4O4/c1-11-20-21-15(24-11)10-18-17(23)19-13-8-6-12(7-9-13)16(22)25-14-4-2-3-5-14/h6-9,14H,2-5,10H2,1H3,(H2,18,19,23)
• InChIKey: WKTOMEUYYRZGKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3614095
• LogD (pH = 7.4): 1.3614078
• Log P: 1.3614095
• Molar Refractivity: 92.2388 cm^3
• Polarizability: 33.954304 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.71
• LOG S: -4.03
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6