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

• ChemBase ID: 418543
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H19N5O4/c24-15-5-7-22(17(26)20-15)8-6-16(25)21-9-11-23(12-10-21)18-19-13-3-1-2-4-14(13)27-18/h1-5,7H,6,8-12H2,(H,20,24,26)
• InChIKey: JSHLCHYMDJRAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49287313
• LogD (pH = 7.4): 0.49103865
• Log P: 0.4929
• Molar Refractivity: 95.9526 cm^3
• Polarizability: 37.195602 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -3.45
• Polar Surface Area: 104.44 Å^2
• Rotatable Bonds: 4