N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 524547
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C1(C(=O)NCc2cc3c(OCCC3)cc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H23NO3/c1-20-12-17(7-3-8-17)16(19)18-11-13-5-6-15-14(10-13)4-2-9-21-15/h5-6,10H,2-4,7-9,11-12H2,1H3,(H,18,19)
• InChIKey: ICLWOYFSVOPYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3873813
• LogD (pH = 7.4): 2.3873813
• Log P: 2.3873813
• Molar Refractivity: 81.3761 cm^3
• Polarizability: 31.624624 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.44
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5