N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 684195
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H20N2O4/c1-11(2)7-13-8-12(19-23-13)9-18-17(20)16-10-21-14-5-3-4-6-15(14)22-16/h3-6,8,11,16H,7,9-10H2,1-2H3,(H,18,20)
• InChIKey: VQRDANMQFHBUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2172122
• LogD (pH = 7.4): 2.217208
• Log P: 2.2172134
• Molar Refractivity: 83.9199 cm^3
• Polarizability: 32.426758 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.04
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5