2-methoxy-N-{3-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]phenyl}benzamide

• ChemBase ID: 611022
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)CCc2n(cnn2)C)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)CCc1nncn1C
• InChI: InChI=1S/C20H21N5O3/c1-25-13-21-24-18(25)10-11-19(26)22-14-6-5-7-15(12-14)23-20(27)16-8-3-4-9-17(16)28-2/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: WBJBYGSIYYEMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{3-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamido]phenyl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{3-[3-(4-methyl-1,2,4-triazol-3-yl)propanamido]phenyl}benzamide
• Synonyms: 2-methoxy-N-(3-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.045596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4342692
• LogD (pH = 7.4): 1.43444
• Log P: 1.4344431
• Molar Refractivity: 109.7337 cm^3
• Polarizability: 39.48555 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -3.53
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7