N-{2-[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3-methoxybenzamide

• ChemBase ID: 605541
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: n1(c(ncn1)CCNC(=O)c1cc(OC)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCc1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N4O4/c1-25-15-4-2-3-13(9-15)19(24)20-8-7-18-21-11-22-23(18)14-5-6-16-17(10-14)27-12-26-16/h2-6,9-11H,7-8,12H2,1H3,(H,20,24)
• InChIKey: FWLIWHDYVFYITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604262
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.947037
• LogD (pH = 7.4): 1.947075
• Log P: 1.9470756
• Molar Refractivity: 98.438 cm^3
• Polarizability: 37.634964 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -3.6
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 6