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

• ChemBase ID: 399464
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C18H20ClN3O2/c1-18(2,3)17(23)22-9-13-7-12-6-11(8-14(19)16(12)24-13)15-10-20-4-5-21-15/h4-6,8,10,13H,7,9H2,1-3H3,(H,22,23)
• InChIKey: AFHKJJLFQCSBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9383988
• LogD (pH = 7.4): 2.9384048
• Log P: 2.9384048
• Molar Refractivity: 91.8522 cm^3
• Polarizability: 37.254467 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -4.65
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4