1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase ID: 456947
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N12C(N(C(=O)c3c4c(onc4C)nc(c3)C)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCN2C1c1ccccc1C2=O)C
• InChI: InChI=1S/C20H18N4O3/c1-11-10-15(16-12(2)22-27-17(16)21-11)20(26)24-9-5-8-23-18(24)13-6-3-4-7-14(13)19(23)25/h3-4,6-7,10,18H,5,8-9H2,1-2H3
• InChIKey: ZPLPCZPIHPXHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC Traditional name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• Synonyms: 1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.767709
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1324433
• LogD (pH = 7.4): 1.132445
• Log P: 1.132445
• Molar Refractivity: 98.8276 cm^3
• Polarizability: 36.99916 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.38
• LOG S: -2.83
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 1