2-methyl-4-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 335902
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N4O3/c1-12-16(17-14(24)6-2-7-15(17)26-12)18(25)22-13-5-3-10-23(11-13)19-20-8-4-9-21-19/h4,8-9,13H,2-3,5-7,10-11H2,1H3,(H,22,25)
• InChIKey: JGCKKCSAACLZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: 2-methyl-4-oxo-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: 2-methyl-4-oxo-N-[1-(2-pyrimidinyl)-3-piperidinyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5877752
• LogD (pH = 7.4): 1.589919
• Log P: 1.5899465
• Molar Refractivity: 98.3355 cm^3
• Polarizability: 35.966217 Å^3
• Polar Surface Area: 88.33 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: 1.92
• LOG S: -3.42
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3