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

• ChemBase ID: 380977
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1cnn(c1)CCCC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(NCCC1COc2c(O1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C16H20N4O3/c21-16(6-3-9-20-12-17-11-19-20)18-8-7-13-10-22-14-4-1-2-5-15(14)23-13/h1-2,4-5,11-13H,3,6-10H2,(H,18,21)
• InChIKey: ZWUUWQKITIVFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.569312
• LogD (pH = 7.4): 0.56955403
• Log P: 0.56955713
• Molar Refractivity: 95.9754 cm^3
• Polarizability: 32.451317 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: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.09
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7