N-[3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 852320
• Molecular Formular: C15H19N5O4
• Molecular Mass: 333.34246
• Monoisotopic Mass: 333.14370411
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H19N5O4/c1-3-12(21)17-10-5-4-6-11(7-10)24-8-13(22)16-9(2)14-18-15(23)20-19-14/h4-7,9H,3,8H2,1-2H3,(H,16,22)(H,17,21)(H2,18,19,20,23)
• InChIKey: XVMWAJRJZSZCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-({[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-[3-(2-oxo-2-{[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}ethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382555
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.3582464
• LogD (pH = 7.4): 0.31915
• Log P: 0.35877237
• Molar Refractivity: 85.915 cm^3
• Polarizability: 32.437492 Å^3
• Polar Surface Area: 120.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.08
• LOG S: -2.87
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 7