1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 354321
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-21(22-12-6-9-16-7-2-1-3-8-16)18-14-25(24-23-18)13-17-15-27-19-10-4-5-11-20(19)28-17/h1-5,7-8,10-11,14,17H,6,9,12-13,15H2,(H,22,26)
• InChIKey: AALONSYSNWBYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3127198
• LogD (pH = 7.4): 3.3127022
• Log P: 3.31272
• Molar Refractivity: 115.6067 cm^3
• Polarizability: 39.896847 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: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -5.85
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7