3,6-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 685630
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H19N3O3/c1-10-4-5-13-12(3)17(24-14(13)8-10)18(23)19-7-6-15-20-11(2)9-16(22)21-15/h4-5,8-9H,6-7H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: UFZGDZRFFGISAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7847767
• LogD (pH = 7.4): 1.7794305
• Log P: 1.78486
• Molar Refractivity: 92.1432 cm^3
• Polarizability: 34.930145 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.74
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4