2-(3-propylmorpholine-4-carbonyl)-4H-chromen-4-one

• ChemBase ID: 570824
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(C(=O)N2C(COCC2)CCC)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CCCC1COCCN1C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H19NO4/c1-2-5-12-11-21-9-8-18(12)17(20)16-10-14(19)13-6-3-4-7-15(13)22-16/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3
• InChIKey: SSXYYACOWYLWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-propylmorpholine-4-carbonyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(3-propylmorpholine-4-carbonyl)chromen-4-one
• Synonyms: 2-[(3-propylmorpholin-4-yl)carbonyl]-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083062
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.102682
• LogD (pH = 7.4): 2.102682
• Log P: 2.102682
• Molar Refractivity: 82.8273 cm^3
• Polarizability: 31.529324 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -2.52
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3