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

• ChemBase ID: 332012
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)CCN(CC)CC
• Canonical SMILES: CCN(CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1)CC
• InChI: InChI=1S/C20H25ClN4O2/c1-3-25(4-2)8-5-19(26)24-12-16-10-15-9-14(11-17(21)20(15)27-16)18-13-22-6-7-23-18/h6-7,9,11,13,16H,3-5,8,10,12H2,1-2H3,(H,24,26)
• InChIKey: PNKOPBGSULRKRQ-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-(diethylamino)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(diethylamino)propanamide
• Synonyms: N~1~-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~3~,N~3~-diethyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690898
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4416906
• LogD (pH = 7.4): -0.29750797
• Log P: 1.9809955
• Molar Refractivity: 105.7754 cm^3
• Polarizability: 42.464123 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -3.79
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5