3-(dimethyl-1,2-oxazol-4-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 603139
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(c(onc1C)C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O4/c1-12-17(13(2)25-21-12)6-7-19(22)20-10-14-8-15-4-5-16(23-3)9-18(15)24-11-14/h4-5,9,14H,6-8,10-11H2,1-3H3,(H,20,22)
• InChIKey: DRMPLAMHVRZEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: 3-(3,5-dimethylisoxazol-4-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7985076
• LogD (pH = 7.4): 1.7985609
• Log P: 1.7985616
• Molar Refractivity: 94.8039 cm^3
• Polarizability: 36.01682 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.42
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6