3-(3-chloro-1,2-oxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase ID: 719667
• Molecular Formular: C17H19ClN2O4
• Molecular Mass: 350.79676
• Monoisotopic Mass: 350.10333478
• SMILES: n1c(cc(o1)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2)Cl
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-22-14-4-2-3-12-7-11(10-23-17(12)14)9-19-16(21)6-5-13-8-15(18)20-24-13/h2-4,8,11H,5-7,9-10H2,1H3,(H,19,21)
• InChIKey: VECGRSHEJOCUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• Synonyms: 3-(3-chloroisoxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0559456
• LogD (pH = 7.4): 2.0559456
• Log P: 2.0559456
• Molar Refractivity: 90.9603 cm^3
• Polarizability: 34.505524 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: 1.7
• LOG S: -3.21
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6