1-{2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 788436
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H20N4O4/c1-12-9-23(19(26)21-17(12)25)11-16(24)22-8-4-5-13(10-22)18-20-14-6-2-3-7-15(14)27-18/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,21,25,26)
• InChIKey: NYMJITMSFQVEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77760816
• LogD (pH = 7.4): 0.77654874
• Log P: 0.77762234
• Molar Refractivity: 95.6713 cm^3
• Polarizability: 37.879875 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -3.05
• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 3