N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 757941
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: C1(C(=O)N(Cc2nocc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1ccon1
• InChI: InChI=1S/C15H16N2O3/c1-17(9-13-6-7-20-16-13)15(18)12-8-11-4-2-3-5-14(11)19-10-12/h2-7,12H,8-10H2,1H3
• InChIKey: JKYIVADGBQWOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-(isoxazol-3-ylmethyl)-N-methylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4895835
• LogD (pH = 7.4): 1.4895836
• Log P: 1.4895836
• Molar Refractivity: 73.6657 cm^3
• Polarizability: 28.126465 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -1.93
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3