N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 386466
• Molecular Formular: C20H20ClN5O2
• Molecular Mass: 397.8581
• Monoisotopic Mass: 397.13055259
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C20H20ClN5O2/c1-13-2-6-26(25-13)7-3-19(27)24-11-16-9-15-8-14(10-17(21)20(15)28-16)18-12-22-4-5-23-18/h2,4-6,8,10,12,16H,3,7,9,11H2,1H3,(H,24,27)
• InChIKey: FVAUTZPRSPCHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6086055
• LogD (pH = 7.4): 1.6096725
• Log P: 1.6096863
• Molar Refractivity: 115.843 cm^3
• Polarizability: 41.74392 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -5.58
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6