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

• ChemBase ID: 449922
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O4/c24-16-7-10-22(19(26)21-16)11-8-17(25)23-9-3-4-13(12-23)18-20-14-5-1-2-6-15(14)27-18/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,21,24,26)
• InChIKey: ABXJXYLBYSDHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61906034
• LogD (pH = 7.4): 0.61722326
• Log P: 0.6190846
• Molar Refractivity: 96.0136 cm^3
• Polarizability: 37.879875 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 101.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.54