N-[2-methoxy-5-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 595339
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: C(=O)(Nc1cc(NC(=O)CC)c(cc1)OC)NC(Cn1ncnc1)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C16H22N6O3/c1-4-15(23)21-13-7-12(5-6-14(13)25-3)20-16(24)19-11(2)8-22-10-17-9-18-22/h5-7,9-11H,4,8H2,1-3H3,(H,21,23)(H2,19,20,24)
• InChIKey: MTYZECOETJGNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31779
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.84105986
• LogD (pH = 7.4): 0.84129
• Log P: 0.841298
• Molar Refractivity: 107.0328 cm^3
• Polarizability: 34.852528 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.26
• LOG S: -3.26
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 7