N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase ID: 793089
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(OCCC2)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCCO2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-23(14-18-13-19(22-26-18)15-6-3-2-4-7-15)21(24)17-9-10-20-16(12-17)8-5-11-25-20/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3
• InChIKey: VJOFXDBCZJDWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC Traditional name: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• Synonyms: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-6-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.640119
• LogD (pH = 7.4): 3.6401196
• Log P: 3.6401196
• Molar Refractivity: 99.9999 cm^3
• Polarizability: 38.763187 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -4.23
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4