1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 356221
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)C(C=CC1)C(C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H19NO3/c1-11(2)13-4-3-7-17(13)16(18)12-5-6-14-15(10-12)20-9-8-19-14/h3-6,10-11,13H,7-9H2,1-2H3
• InChIKey: UXSRWKXARQEADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-isopropyl-2,5-dihydropyrrole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-isopropyl-2,5-dihydro-1H-pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4441316
• LogD (pH = 7.4): 2.4441319
• Log P: 2.4441319
• Molar Refractivity: 77.6512 cm^3
• Polarizability: 29.39022 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: 2.99
• LOG S: -3.75
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2