N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 441216
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(OCCCC1)CCC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCCCO2)CCN1CCCCO1
• InChI: InChI=1S/C17H24N2O4/c20-17(6-8-19-7-1-2-11-23-19)18-13-14-4-5-15-16(12-14)22-10-3-9-21-15/h4-5,12H,1-3,6-11,13H2,(H,18,20)
• InChIKey: SUYZLWURYIWRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2873335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6375065
• LogD (pH = 7.4): 0.6383165
• Log P: 0.6383268
• Molar Refractivity: 86.4196 cm^3
• Polarizability: 33.922363 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.4
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5