2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 689824
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-4-22-13(3)18(12(2)21-22)20-17(23)10-19-9-14-11-24-15-7-5-6-8-16(15)25-14/h5-8,14,19H,4,9-11H2,1-3H3,(H,20,23)
• InChIKey: WYFIKNAIMYSLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.432544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0017288
• LogD (pH = 7.4): 0.6991817
• Log P: 1.2096267
• Molar Refractivity: 107.1651 cm^3
• Polarizability: 36.431305 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.46