(3S)-4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-ethylmorpholine

• ChemBase ID: 549114
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1cc2c(OCCC2)cc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C16H21NO3/c1-2-14-11-19-9-7-17(14)16(18)13-5-6-15-12(10-13)4-3-8-20-15/h5-6,10,14H,2-4,7-9,11H2,1H3/t14-/m0/s1
• InChIKey: KLEBENWYWRRPNB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-ethylmorpholine
• IUPAC Traditional name: (3S)-4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-ethylmorpholine
• Synonyms: (3S)-4-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.318621
• LogD (pH = 7.4): 2.3186212
• Log P: 2.3186212
• Molar Refractivity: 77.3209 cm^3
• Polarizability: 29.572672 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.05
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2