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

• ChemBase ID: 761681
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: n1oc(c(c1C)CCCNC(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-16(13(2)23-20-12)7-5-9-19-18(21)15-10-14-6-3-4-8-17(14)22-11-15/h3-4,6,8,15H,5,7,9-11H2,1-2H3,(H,19,21)
• InChIKey: CSPLRYKTWCITPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2485428
• LogD (pH = 7.4): 2.2485964
• Log P: 2.2485971
• Molar Refractivity: 88.3884 cm^3
• Polarizability: 33.483227 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.49
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5