3-phenoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 394117
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c(OC(C2)CNC(=O)CCOc2ccccc2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1cnccn1)CCOc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c26-22(8-11-27-18-4-2-1-3-5-18)25-14-19-13-17-12-16(6-7-21(17)28-19)20-15-23-9-10-24-20/h1-7,9-10,12,15,19H,8,11,13-14H2,(H,25,26)
• InChIKey: UQZCKZHBQLXNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-phenoxy-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 3-phenoxy-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2887337
• LogD (pH = 7.4): 2.28874
• Log P: 2.2887402
• Molar Refractivity: 104.0065 cm^3
• Polarizability: 41.963238 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -4.72
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7