N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 543750
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: n1oc(c(c1C)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O4/c1-12-16(13(2)25-21-12)7-5-9-20-19(22)15-10-14-6-4-8-17(23-3)18(14)24-11-15/h4,6,8,15H,5,7,9-11H2,1-3H3,(H,20,22)
• InChIKey: OGEFPLPBNPUSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0908716
• LogD (pH = 7.4): 2.090925
• Log P: 2.0909257
• Molar Refractivity: 94.8516 cm^3
• Polarizability: 36.01829 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: 2.16
• LOG S: -3.56
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6