N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 603164
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1(c2cc(C(=O)NCCC3Oc4c(OC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-19(14-4-3-5-15(10-14)23-12-21-22-13-23)20-9-8-16-11-25-17-6-1-2-7-18(17)26-16/h1-7,10,12-13,16H,8-9,11H2,(H,20,24)
• InChIKey: FMLVZOCBBCYUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2847192
• LogD (pH = 7.4): 1.2848535
• Log P: 1.2848552
• Molar Refractivity: 107.7797 cm^3
• Polarizability: 36.9577 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: 1.89
• LOG S: -3.37
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5