1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase ID: 332463
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N12C(N(C(=O)c3cc(no3)C(C)C)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: O=C(N1CCCN2C1c1ccccc1C2=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C18H19N3O3/c1-11(2)14-10-15(24-19-14)18(23)21-9-5-8-20-16(21)12-6-3-4-7-13(12)17(20)22/h3-4,6-7,10-11,16H,5,8-9H2,1-2H3
• InChIKey: SOQNMIVFGPXMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC Traditional name: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• Synonyms: 1-[(3-isopropylisoxazol-5-yl)carbonyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7062025
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.99593
• LogD (pH = 7.4): 1.9959306
• Log P: 1.9959306
• Molar Refractivity: 89.1916 cm^3
• Polarizability: 32.970997 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.58
• LOG S: -2.39
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2