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

• ChemBase ID: 481463
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c1-11(2)15-9-14(19-22-15)17(20)18-10-16-13-6-4-3-5-12(13)7-8-21-16/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,18,20)
• InChIKey: YJIXEBKRMJEAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.365336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6621675
• LogD (pH = 7.4): 2.6621635
• Log P: 2.6621675
• Molar Refractivity: 83.8843 cm^3
• Polarizability: 31.456825 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.59
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4