N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 564976
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C21H21N3O3/c1-13-8-9-16-18(11-13)27-20(23-16)7-4-10-22-19(25)12-17-14-5-2-3-6-15(14)21(26)24-17/h2-3,5-6,8-9,11,17H,4,7,10,12H2,1H3,(H,22,25)(H,24,26)
• InChIKey: DJWYWKMJKKBTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.173639
• LogD (pH = 7.4): 2.1736405
• Log P: 2.1736405
• Molar Refractivity: 100.8611 cm^3
• Polarizability: 39.535435 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.27
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6