N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 771179
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: O1c2c(CC1C)cc(CNC(=O)CCN1OCCCC1)cc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)CC(O2)C)CCN1CCCCO1
• InChI: InChI=1S/C17H24N2O3/c1-13-10-15-11-14(4-5-16(15)22-13)12-18-17(20)6-8-19-7-2-3-9-21-19/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,18,20)
• InChIKey: VPFRFNUHYBATFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.363187
• LogD (pH = 7.4): 1.3640163
• Log P: 1.3640268
• Molar Refractivity: 84.7884 cm^3
• Polarizability: 33.151127 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.7
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5