N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 865026
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1(nc(cc1)C)CC(=O)NC(C1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C16H19N3O3/c1-11-7-8-19(18-11)9-16(20)17-12(2)15-10-21-13-5-3-4-6-14(13)22-15/h3-8,12,15H,9-10H2,1-2H3,(H,17,20)
• InChIKey: BEXQUILDEXRPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(3-methylpyrazol-1-yl)acetamide
• Synonyms: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2175025
• LogD (pH = 7.4): 1.2183768
• Log P: 1.2183883
• Molar Refractivity: 91.4918 cm^3
• Polarizability: 31.394377 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.16
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4