N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide

• ChemBase ID: 365204
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)cocc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1cocc1)C
• InChI: InChI=1S/C20H19N3O3/c1-12-9-21-13(2)19(23-12)14-3-4-18-16(7-14)8-17(26-18)10-22-20(24)15-5-6-25-11-15/h3-7,9,11,17H,8,10H2,1-2H3,(H,22,24)
• InChIKey: BSFITSCCDZVGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}furan-3-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-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): 1.7919502
• LogD (pH = 7.4): 1.7919835
• Log P: 1.7919841
• Molar Refractivity: 95.7119 cm^3
• Polarizability: 37.774975 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: 2.55
• LOG S: -5.26
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4