N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-phenoxyfuran-2-carboxamide

• ChemBase ID: 550703
• Molecular Formular: C16H13N3O5
• Molecular Mass: 327.29152
• Monoisotopic Mass: 327.08552053
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)c1oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H13N3O5/c20-14-10(9-18-16(22)19-14)8-17-15(21)12-6-7-13(24-12)23-11-4-2-1-3-5-11/h1-7,9H,8H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: IQEAMUCOONZIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-phenoxyfuran-2-carboxamide
• IUPAC Traditional name: N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-5-phenoxyfuran-2-carboxamide
• Synonyms: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5-phenoxy-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.669078
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.47542334
• LogD (pH = 7.4): 0.47314808
• Log P: 0.47545242
• Molar Refractivity: 81.7579 cm^3
• Polarizability: 31.13634 Å^3
• Polar Surface Area: 109.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.92
• LOG S: -3.23
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 5