N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 349925
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H19N3O4/c1-10-12(16(21)18-17-10)7-15(20)19(2)8-11-9-22-13-5-3-4-6-14(13)23-11/h3-6,11H,7-9H2,1-2H3,(H2,17,18,21)
• InChIKey: XDBHGOAJSGHZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9184794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07140428
• LogD (pH = 7.4): -0.17702165
• Log P: -0.06984938
• Molar Refractivity: 94.4164 cm^3
• Polarizability: 32.005722 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -2.7
• Polar Surface Area: 87.42 Å^2
• Rotatable Bonds: 4