3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

• ChemBase ID: 667323
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1cnn(c1)CCCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCCn1ncnc1
• InChI: InChI=1S/C21H22N4O3/c26-21(23-9-4-10-25-14-22-13-24-25)12-18(16-5-2-1-3-6-16)17-7-8-19-20(11-17)28-15-27-19/h1-3,5-8,11,13-14,18H,4,9-10,12,15H2,(H,23,26)
• InChIKey: GXULFKDUYOOEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.175508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1191287
• LogD (pH = 7.4): 2.1193707
• Log P: 2.1193738
• Molar Refractivity: 116.1279 cm^3
• Polarizability: 40.166866 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.61
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8