N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 778330
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCCN1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)10-17-11-18(24-21-17)19(23)20-8-5-9-22-12-15-6-3-4-7-16(15)13-22/h3-4,6-7,11,14H,5,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: FWOWIGWKADHADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31919953
• LogD (pH = 7.4): 2.008652
• Log P: 2.449907
• Molar Refractivity: 95.7723 cm^3
• Polarizability: 36.030567 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.45
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7