N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 333000
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1(c(nnc1)CCNC(=O)c1cc2c(OCO2)cc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H16N4O3/c1-2-18-8-16-17-13(18)5-6-15-14(19)10-3-4-11-12(7-10)21-9-20-11/h3-4,7-8H,2,5-6,9H2,1H3,(H,15,19)
• InChIKey: FEMJSCRYXZFZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20684823
• LogD (pH = 7.4): 0.20700823
• Log P: 0.20701028
• Molar Refractivity: 77.2553 cm^3
• Polarizability: 28.505281 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -2.85
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5