N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 551819
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O3/c1-10(2)15-8-13(18-21-15)16(19)17-12-7-11-5-3-4-6-14(11)20-9-12/h3-6,8,10,12H,7,9H2,1-2H3,(H,17,19)
• InChIKey: IBFIHYVCXAVZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-yl)-5-isopropyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.48671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6287196
• LogD (pH = 7.4): 2.6287165
• Log P: 2.6287196
• Molar Refractivity: 78.7804 cm^3
• Polarizability: 29.686316 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.03
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3