5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 641446
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C(=O)N1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C18H18N4O4/c1-21-10-12(15(23)20-18(21)25)17(24)22-8-4-5-11(9-22)16-19-13-6-2-3-7-14(13)26-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,20,23,25)
• InChIKey: PFSPYMYNCBMUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.9761305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49118736
• LogD (pH = 7.4): 0.48008797
• Log P: 0.49133164
• Molar Refractivity: 91.3039 cm^3
• Polarizability: 36.04528 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.14
• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 2