N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide

• ChemBase ID: 692495
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(c2c3OC(Cc3ccc2)CNC(=O)c2cocc2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)c1cccc2c1OC(C2)CNC(=O)c1cocc1
• InChI: InChI=1S/C20H19N3O3/c1-12-8-13(2)23-19(22-12)17-5-3-4-14-9-16(26-18(14)17)10-21-20(24)15-6-7-25-11-15/h3-8,11,16H,9-10H2,1-2H3,(H,21,24)
• InChIKey: VPEVIBASJWGZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• IUPAC Traditional name: N-{[7-(4,6-dimethylpyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• Synonyms: N-{[7-(4,6-dimethyl-2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6832159
• LogD (pH = 7.4): 2.6839774
• Log P: 2.6839871
• Molar Refractivity: 107.3369 cm^3
• Polarizability: 37.11255 Å^3
• Polar Surface Area: 77.25 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: 2.85
• LOG S: -4.65
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4