3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 824895
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1(c(nnc1)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1nncn1C
• InChI: InChI=1S/C21H22N4O3/c1-25-13-23-24-20(25)9-10-22-21(26)12-17(15-5-3-2-4-6-15)16-7-8-18-19(11-16)28-14-27-18/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,22,26)
• InChIKey: YMRQHJXWDBXSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.211156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6955887
• LogD (pH = 7.4): 1.6957573
• Log P: 1.6957594
• Molar Refractivity: 105.8027 cm^3
• Polarizability: 40.095726 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.63
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7