N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 313792
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C15H17N3O4/c1-20-8-11-6-10(17-18-11)7-16-15(19)14-9-21-12-4-2-3-5-13(12)22-14/h2-6,14H,7-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: UJWNXEWOIBYBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49891973
• LogD (pH = 7.4): 0.4989356
• Log P: 0.49895826
• Molar Refractivity: 78.7866 cm^3
• Polarizability: 30.354753 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.1
• LOG S: -2.64
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5